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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

C162H184F24N40O14 — CID 160953984

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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CCNC2=O)CC1.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2cc(C)n[nH]c2=O)CC1.Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)c(=O)[nH]n1.Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)c(=O)[nH]n1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(N2Cc3ccccc3NC2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C29H30F5N7O2.C28H30F5N7O2.C28H35F2N7O3.C26H28F5N7O2.C26H29F5N6O2.C25H32F2N6O3/c30-21-6-3-5-20(25(21)31)17-8-9-23(26-38-37-24(41(26)15-17)14-29(32,33)34)36-27(42)39-12-10-19(11-13-39)40-16-18-4-1-2-7-22(18)35-28(40)43;1-15-13-19(24(41)37-35-15)16-7-11-39(12-8-16)26(42)34-21-6-5-17(18-3-2-4-20(29)22(18)30)14-40-23(21)36-38-25(40)27(9-10-27)28(31,32)33;1-16-14-20(25(38)34-32-16)17-10-12-36(13-11-17)27(39)31-22-9-8-18(19-6-5-7-21(29)23(19)30)15-37-24(22)33-35-26(37)28(2,3)40-4;1-14-11-18(24(39)36-33-14)15-7-9-37(10-8-15)25(40)32-20-6-5-16(17-3-2-4-19(27)22(17)28)13-38-21(12-26(29,30)31)34-35-23(20)38;27-17-3-1-2-16(19(17)28)15-4-5-18(20-34-35-21(37(20)14-15)25(6-7-25)26(29,30)31)33-23(39)36-12-9-24(10-13-36)8-11-32-22(24)38;1-24(2,36)21-31-30-20-18(7-6-15(14-33(20)21)16-4-3-5-17(26)19(16)27)29-23(35)32-12-9-25(10-13-32)8-11-28-22(25)34/h1-7,17,19,23H,8-16H2,(H,35,43)(H,36,42);2-4,13,16-17,21H,5-12,14H2,1H3,(H,34,42)(H,37,41);5-7,14,17-18,22H,8-13,15H2,1-4H3,(H,31,39)(H,34,38);2-4,11,15-16,20H,5-10,12-13H2,1H3,(H,32,40)(H,36,39);1-3,15,18H,4-14H2,(H,32,38)(H,33,39);3-5,15,18,36H,6-14H2,1-2H3,(H,28,34)(H,29,35)/t17-,23-;17-,21-;18-,22-;16-,20-;2*15-,18-/m111111/s1
InChIKeySWDDGNGXNYKFEL-IOKIHSDBSA-N
MW3371.47 g/mol
LogP25.34
Rot. Bonds23

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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 160953984) has the molecular formula C162H184F24N40O14 and a molecular weight of 3371.47 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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID160953984
Molecular FormulaC162H184F24N40O14
Molecular Weight3371.47 g/mol
Exact Mass3369.45
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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CCNC2=O)CC1.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2cc(C)n[nH]c2=O)CC1.Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)c(=O)[nH]n1.Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)c(=O)[nH]n1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(N2Cc3ccccc3NC2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C29H30F5N7O2.C28H30F5N7O2.C28H35F2N7O3.C26H28F5N7O2.C26H29F5N6O2.C25H32F2N6O3/c30-21-6-3-5-20(25(21)31)17-8-9-23(26-38-37-24(41(26)15-17)14-29(32,33)34)36-27(42)39-12-10-19(11-13-39)40-16-18-4-1-2-7-22(18)35-28(40)43;1-15-13-19(24(41)37-35-15)16-7-11-39(12-8-16)26(42)34-21-6-5-17(18-3-2-4-20(29)22(18)30)14-40-23(21)36-38-25(40)27(9-10-27)28(31,32)33;1-16-14-20(25(38)34-32-16)17-10-12-36(13-11-17)27(39)31-22-9-8-18(19-6-5-7-21(29)23(19)30)15-37-24(22)33-35-26(37)28(2,3)40-4;1-14-11-18(24(39)36-33-14)15-7-9-37(10-8-15)25(40)32-20-6-5-16(17-3-2-4-19(27)22(17)28)13-38-21(12-26(29,30)31)34-35-23(20)38;27-17-3-1-2-16(19(17)28)15-4-5-18(20-34-35-21(37(20)14-15)25(6-7-25)26(29,30)31)33-23(39)36-12-9-24(10-13-36)8-11-32-22(24)38;1-24(2,36)21-31-30-20-18(7-6-15(14-33(20)21)16-4-3-5-17(26)19(16)27)29-23(35)32-12-9-25(10-13-32)8-11-28-22(25)34/h1-7,17,19,23H,8-16H2,(H,35,43)(H,36,42);2-4,13,16-17,21H,5-12,14H2,1H3,(H,34,42)(H,37,41);5-7,14,17-18,22H,8-13,15H2,1-4H3,(H,31,39)(H,34,38);2-4,11,15-16,20H,5-10,12-13H2,1H3,(H,32,40)(H,36,39);1-3,15,18H,4-14H2,(H,32,38)(H,33,39);3-5,15,18,36H,6-14H2,1-2H3,(H,28,34)(H,29,35)/t17-,23-;17-,21-;18-,22-;16-,20-;2*15-,18-/m111111/s1
InChIKeySWDDGNGXNYKFEL-IOKIHSDBSA-N
XLogP25.34
TPSA635.55 Ų
H-Bond Donors13
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003371.47
LogP ≤ 525.34
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1035

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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide with MolForge

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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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 160953984) 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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide is CC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CCNC2=O)CC1.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2cc(C)n[nH]c2=O)CC1.Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)c(=O)[nH]n1.Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)c(=O)[nH]n1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(N2Cc3ccccc3NC2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CCNC2=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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is SWDDGNGXNYKFEL-IOKIHSDBSA-N. The full InChI is InChI=1S/C29H30F5N7O2.C28H30F5N7O2.C28H35F2N7O3.C26H28F5N7O2.C26H29F5N6O2.C25H32F2N6O3/c30-21-6-3-5-20(25(21)31)17-8-9-23(26-38-37-24(41(26)15-17)14-29(32,33)34)36-27(42)39-12-10-19(11-13-39)40-16-18-4-1-2-7-22(18)35-28(40)43;1-15-13-19(24(41)37-35-15)16-7-11-39(12-8-16)26(42)34-21-6-5-17(18-3-2-4-20(29)22(18)30)14-40-23(21)36-38-25(40)27(9-10-27)28(31,32)33;1-16-14-20(25(38)34-32-16)17-10-12-36(13-11-17)27(39)31-22-9-8-18(19-6-5-7-21(29)23(19)30)15-37-24(22)33-35-26(37)28(2,3)40-4;1-14-11-18(24(39)36-33-14)15-7-9-37(10-8-15)25(40)32-20-6-5-16(17-3-2-4-19(27)22(17)28)13-38-21(12-26(29,30)31)34-35-23(20)38;27-17-3-1-2-16(19(17)28)15-4-5-18(20-34-35-21(37(20)14-15)25(6-7-25)26(29,30)31)33-23(39)36-12-9-24(10-13-36)8-11-32-22(24)38;1-24(2,36)21-31-30-20-18(7-6-15(14-33(20)21)16-4-3-5-17(26)19(16)27)29-23(35)32-12-9-25(10-13-32)8-11-28-22(25)34/h1-7,17,19,23H,8-16H2,(H,35,43)(H,36,42);2-4,13,16-17,21H,5-12,14H2,1H3,(H,34,42)(H,37,41);5-7,14,17-18,22H,8-13,15H2,1-4H3,(H,31,39)(H,34,38);2-4,11,15-16,20H,5-10,12-13H2,1H3,(H,32,40)(H,36,39);1-3,15,18H,4-14H2,(H,32,38)(H,33,39);3-5,15,18,36H,6-14H2,1-2H3,(H,28,34)(H,29,35)/t17-,23-;17-,21-;18-,22-;16-,20-;2*15-,18-/m111111/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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 3371.47 g/mol, XLogP of 25.34, 23 rotatable bonds, 13 hydrogen bond donors, and 35 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]-1-oxo-2,8-diazaspiro[4.5]decane-8-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-(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-[1,2,4]triazolo[4,3-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-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1,4-dihydroquinazolin-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-(3-methyl-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]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 160953984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).