N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide

C143H168F13N35O14 — CID 158384097

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
SMILESCC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.CC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2ccn[nH]c2=O)CC1.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2ccn[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC(c2ccn[nH]c2=O)CC1
InChIInChI=1S/C32H39F2N7O3.C31H37F2N7O3.C27H28F5N7O2.C27H33F2N7O3.C26H31F2N7O3/c1-32(2,44-3)29-38-37-28-26(12-11-21(19-41(28)29)23-8-6-9-24(33)27(23)34)36-30(42)39-16-14-22(15-17-39)40-18-13-20-7-4-5-10-25(20)35-31(40)43;1-31(2,43)28-37-36-27-25(11-10-20(18-40(27)28)22-7-5-8-23(32)26(22)33)35-29(41)38-15-13-21(14-16-38)39-17-12-19-6-3-4-9-24(19)34-30(39)42;28-19-3-1-2-17(21(19)29)16-4-5-20(22-35-37-24(39(22)14-16)26(9-10-26)27(30,31)32)34-25(41)38-12-7-15(8-13-38)18-6-11-33-36-23(18)40;1-27(2,39-3)25-34-32-23-21(8-7-17(15-36(23)25)18-5-4-6-20(28)22(18)29)31-26(38)35-13-10-16(11-14-35)19-9-12-30-33-24(19)37;1-26(2,38)24-33-31-22-20(7-6-16(14-35(22)24)17-4-3-5-19(27)21(17)28)30-25(37)34-12-9-15(10-13-34)18-8-11-29-32-23(18)36/h4-10,21-22,26H,11-19H2,1-3H3,(H,35,43)(H,36,42);3-9,20-21,25,43H,10-18H2,1-2H3,(H,34,42)(H,35,41);1-3,6,11,15-16,20H,4-5,7-10,12-14H2,(H,34,41)(H,36,40);4-6,9,12,16-17,21H,7-8,10-11,13-15H2,1-3H3,(H,31,38)(H,33,37);3-5,8,11,15-16,20,38H,6-7,9-10,12-14H2,1-2H3,(H,30,37)(H,32,36)/t21-,26-;20-,25-;16-,20-;17-,21-;16-,20-/m11111/s1
InChIKeyGWDTXQJFTJJSLU-IBZPZABWSA-N
MW2848.12 g/mol
LogP21.23
Rot. Bonds22

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide (PubChem CID 158384097) has the molecular formula C143H168F13N35O14 and a molecular weight of 2848.12 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
PubChem CID158384097
Molecular FormulaC143H168F13N35O14
Molecular Weight2848.12 g/mol
Exact Mass2846.33
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
SMILESCC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.CC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2ccn[nH]c2=O)CC1.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2ccn[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC(c2ccn[nH]c2=O)CC1
InChIInChI=1S/C32H39F2N7O3.C31H37F2N7O3.C27H28F5N7O2.C27H33F2N7O3.C26H31F2N7O3/c1-32(2,44-3)29-38-37-28-26(12-11-21(19-41(28)29)23-8-6-9-24(33)27(23)34)36-30(42)39-16-14-22(15-17-39)40-18-13-20-7-4-5-10-25(20)35-31(40)43;1-31(2,43)28-37-36-27-25(11-10-20(18-40(27)28)22-7-5-8-23(32)26(22)33)35-29(41)38-15-13-21(14-16-38)39-17-12-19-6-3-4-9-24(19)34-30(39)42;28-19-3-1-2-17(21(19)29)16-4-5-20(22-35-37-24(39(22)14-16)26(9-10-26)27(30,31)32)34-25(41)38-12-7-15(8-13-38)18-6-11-33-36-23(18)40;1-27(2,39-3)25-34-32-23-21(8-7-17(15-36(23)25)18-5-4-6-20(28)22(18)29)31-26(38)35-13-10-16(11-14-35)19-9-12-30-33-24(19)37;1-26(2,38)24-33-31-22-20(7-6-16(14-35(22)24)17-4-3-5-19(27)21(17)28)30-25(37)34-12-9-15(10-13-34)18-8-11-29-32-23(18)36/h4-10,21-22,26H,11-19H2,1-3H3,(H,35,43)(H,36,42);3-9,20-21,25,43H,10-18H2,1-2H3,(H,34,42)(H,35,41);1-3,6,11,15-16,20H,4-5,7-10,12-14H2,(H,34,41)(H,36,40);4-6,9,12,16-17,21H,7-8,10-11,13-15H2,1-3H3,(H,31,38)(H,33,37);3-5,8,11,15-16,20,38H,6-7,9-10,12-14H2,1-2H3,(H,30,37)(H,32,36)/t21-,26-;20-,25-;16-,20-;17-,21-;16-,20-/m11111/s1
InChIKeyGWDTXQJFTJJSLU-IBZPZABWSA-N
XLogP21.23
TPSA576.10 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002848.12
LogP ≤ 521.23
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

CID 157670118
CID 157670118
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
CID 157705096
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
CID 158459034
CID 158810829
CID 158810829
CID 160953984
CID 160953984
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 161886370
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 161965141

Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide (CID 158384097) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide is CC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.CC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2ccn[nH]c2=O)CC1.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2ccn[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC(c2ccn[nH]c2=O)CC1.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The InChIKey is GWDTXQJFTJJSLU-IBZPZABWSA-N. The full InChI is InChI=1S/C32H39F2N7O3.C31H37F2N7O3.C27H28F5N7O2.C27H33F2N7O3.C26H31F2N7O3/c1-32(2,44-3)29-38-37-28-26(12-11-21(19-41(28)29)23-8-6-9-24(33)27(23)34)36-30(42)39-16-14-22(15-17-39)40-18-13-20-7-4-5-10-25(20)35-31(40)43;1-31(2,43)28-37-36-27-25(11-10-20(18-40(27)28)22-7-5-8-23(32)26(22)33)35-29(41)38-15-13-21(14-16-38)39-17-12-19-6-3-4-9-24(19)34-30(39)42;28-19-3-1-2-17(21(19)29)16-4-5-20(22-35-37-24(39(22)14-16)26(9-10-26)27(30,31)32)34-25(41)38-12-7-15(8-13-38)18-6-11-33-36-23(18)40;1-27(2,39-3)25-34-32-23-21(8-7-17(15-36(23)25)18-5-4-6-20(28)22(18)29)31-26(38)35-13-10-16(11-14-35)19-9-12-30-33-24(19)37;1-26(2,38)24-33-31-22-20(7-6-16(14-35(22)24)17-4-3-5-19(27)21(17)28)30-25(37)34-12-9-15(10-13-34)18-8-11-29-32-23(18)36/h4-10,21-22,26H,11-19H2,1-3H3,(H,35,43)(H,36,42);3-9,20-21,25,43H,10-18H2,1-2H3,(H,34,42)(H,35,41);1-3,6,11,15-16,20H,4-5,7-10,12-14H2,(H,34,41)(H,36,40);4-6,9,12,16-17,21H,7-8,10-11,13-15H2,1-3H3,(H,31,38)(H,33,37);3-5,8,11,15-16,20,38H,6-7,9-10,12-14H2,1-2H3,(H,30,37)(H,32,36)/t21-,26-;20-,25-;16-,20-;17-,21-;16-,20-/m11111/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide has a molecular weight of 2848.12 g/mol, XLogP of 21.23, 22 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 158384097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).