4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

C162H174F30N34O13 — CID 160941574

IUPAC4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
SMILESCCCc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)c(=O)[nH]n1.Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4c(F)cccc4F)Cn4c(CC(F)(F)F)cnc43)CC2)c(=O)[nH]n1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC(c2cc(C3CC3)n[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC(c2ccc[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC2(CC1)N=CNC2=O.O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)CC(=O)N1
InChIInChI=1S/C29H31F5N6O2.C29H33F5N6O2.C27H29F5N6O2.C27H28F5N5O2.C26H28F5N5O3.C24H25F5N6O2/c30-22-3-1-2-20(25(22)31)18-6-7-23(26-35-14-19(40(26)15-18)13-29(32,33)34)36-28(42)39-10-8-16(9-11-39)21-12-24(17-4-5-17)37-38-27(21)41;1-2-4-19-13-22(27(41)38-37-19)17-9-11-39(12-10-17)28(42)36-24-8-7-18(21-5-3-6-23(30)25(21)31)16-40-20(14-29(32,33)34)15-35-26(24)40;1-15-11-19(25(39)36-35-15)16-7-9-37(10-8-16)26(40)34-22-6-5-17(23-20(28)3-2-4-21(23)29)14-38-18(12-27(30,31)32)13-33-24(22)38;28-21-5-1-3-19(23(21)29)17-6-7-22(24-34-14-18(37(24)15-17)13-27(30,31)32)35-26(39)36-11-8-16(9-12-36)20-4-2-10-33-25(20)38;27-18-3-1-2-17(22(18)28)15-4-5-19(23-32-13-16(36(23)14-15)10-26(29,30)31)33-24(39)35-8-6-25(7-9-35)11-20(37)34-21(38)12-25;25-17-3-1-2-16(19(17)26)14-4-5-18(20-30-11-15(35(20)12-14)10-24(27,28)29)33-22(37)34-8-6-23(7-9-34)21(36)31-13-32-23/h1-3,12,14,16-18,23H,4-11,13,15H2,(H,36,42)(H,38,41);3,5-6,13,15,17-18,24H,2,4,7-12,14,16H2,1H3,(H,36,42)(H,38,41);2-4,11,13,16-17,22H,5-10,12,14H2,1H3,(H,34,40)(H,36,39);1-5,10,14,16-17,22H,6-9,11-13,15H2,(H,33,38)(H,35,39);1-3,13,15,19H,4-12,14H2,(H,33,39)(H,34,37,38);1-3,11,13-14,18H,4-10,12H2,(H,33,37)(H,31,32,36)/t18-,23-;18-,24-;2*17-,22-;15-,19-;14-,18-/m111111/s1
InChIKeySUOOJCQJTBBZKM-QIHXGEPUSA-N
MW3375.34 g/mol
LogP28.67
Rot. Bonds25

About 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide (PubChem CID 160941574) has the molecular formula C162H174F30N34O13 and a molecular weight of 3375.34 g/mol. Its IUPAC name is 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide.

Molecular Properties

Compound Name4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
PubChem CID160941574
Molecular FormulaC162H174F30N34O13
Molecular Weight3375.34 g/mol
Exact Mass3373.35
IUPAC Name4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
SMILESCCCc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)c(=O)[nH]n1.Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4c(F)cccc4F)Cn4c(CC(F)(F)F)cnc43)CC2)c(=O)[nH]n1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC(c2cc(C3CC3)n[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC(c2ccc[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC2(CC1)N=CNC2=O.O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)CC(=O)N1
InChIInChI=1S/C29H31F5N6O2.C29H33F5N6O2.C27H29F5N6O2.C27H28F5N5O2.C26H28F5N5O3.C24H25F5N6O2/c30-22-3-1-2-20(25(22)31)18-6-7-23(26-35-14-19(40(26)15-18)13-29(32,33)34)36-28(42)39-10-8-16(9-11-39)21-12-24(17-4-5-17)37-38-27(21)41;1-2-4-19-13-22(27(41)38-37-19)17-9-11-39(12-10-17)28(42)36-24-8-7-18(21-5-3-6-23(30)25(21)31)16-40-20(14-29(32,33)34)15-35-26(24)40;1-15-11-19(25(39)36-35-15)16-7-9-37(10-8-16)26(40)34-22-6-5-17(23-20(28)3-2-4-21(23)29)14-38-18(12-27(30,31)32)13-33-24(22)38;28-21-5-1-3-19(23(21)29)17-6-7-22(24-34-14-18(37(24)15-17)13-27(30,31)32)35-26(39)36-11-8-16(9-12-36)20-4-2-10-33-25(20)38;27-18-3-1-2-17(22(18)28)15-4-5-19(23-32-13-16(36(23)14-15)10-26(29,30)31)33-24(39)35-8-6-25(7-9-35)11-20(37)34-21(38)12-25;25-17-3-1-2-16(19(17)26)14-4-5-18(20-30-11-15(35(20)12-14)10-24(27,28)29)33-22(37)34-8-6-23(7-9-34)21(36)31-13-32-23/h1-3,12,14,16-18,23H,4-11,13,15H2,(H,36,42)(H,38,41);3,5-6,13,15,17-18,24H,2,4,7-12,14,16H2,1H3,(H,36,42)(H,38,41);2-4,11,13,16-17,22H,5-10,12,14H2,1H3,(H,34,40)(H,36,39);1-5,10,14,16-17,22H,6-9,11-13,15H2,(H,33,38)(H,35,39);1-3,13,15,19H,4-12,14H2,(H,33,39)(H,34,37,38);1-3,11,13-14,18H,4-10,12H2,(H,33,37)(H,31,32,36)/t18-,23-;18-,24-;2*17-,22-;15-,19-;14-,18-/m111111/s1
InChIKeySUOOJCQJTBBZKM-QIHXGEPUSA-N
XLogP28.67
TPSA558.70 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003375.34
LogP ≤ 528.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide?
The IUPAC name of 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide (CID 160941574) is 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide.
What is the SMILES notation for 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide?
The canonical SMILES for 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide is CCCc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)c(=O)[nH]n1.Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4c(F)cccc4F)Cn4c(CC(F)(F)F)cnc43)CC2)c(=O)[nH]n1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC(c2cc(C3CC3)n[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC(c2ccc[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC2(CC1)N=CNC2=O.O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)CC(=O)N1.
What is the InChIKey of 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide?
The InChIKey is SUOOJCQJTBBZKM-QIHXGEPUSA-N. The full InChI is InChI=1S/C29H31F5N6O2.C29H33F5N6O2.C27H29F5N6O2.C27H28F5N5O2.C26H28F5N5O3.C24H25F5N6O2/c30-22-3-1-2-20(25(22)31)18-6-7-23(26-35-14-19(40(26)15-18)13-29(32,33)34)36-28(42)39-10-8-16(9-11-39)21-12-24(17-4-5-17)37-38-27(21)41;1-2-4-19-13-22(27(41)38-37-19)17-9-11-39(12-10-17)28(42)36-24-8-7-18(21-5-3-6-23(30)25(21)31)16-40-20(14-29(32,33)34)15-35-26(24)40;1-15-11-19(25(39)36-35-15)16-7-9-37(10-8-16)26(40)34-22-6-5-17(23-20(28)3-2-4-21(23)29)14-38-18(12-27(30,31)32)13-33-24(22)38;28-21-5-1-3-19(23(21)29)17-6-7-22(24-34-14-18(37(24)15-17)13-27(30,31)32)35-26(39)36-11-8-16(9-12-36)20-4-2-10-33-25(20)38;27-18-3-1-2-17(22(18)28)15-4-5-19(23-32-13-16(36(23)14-15)10-26(29,30)31)33-24(39)35-8-6-25(7-9-35)11-20(37)34-21(38)12-25;25-17-3-1-2-16(19(17)26)14-4-5-18(20-30-11-15(35(20)12-14)10-24(27,28)29)33-22(37)34-8-6-23(7-9-34)21(36)31-13-32-23/h1-3,12,14,16-18,23H,4-11,13,15H2,(H,36,42)(H,38,41);3,5-6,13,15,17-18,24H,2,4,7-12,14,16H2,1H3,(H,36,42)(H,38,41);2-4,11,13,16-17,22H,5-10,12,14H2,1H3,(H,34,40)(H,36,39);1-5,10,14,16-17,22H,6-9,11-13,15H2,(H,33,38)(H,35,39);1-3,13,15,19H,4-12,14H2,(H,33,39)(H,34,37,38);1-3,11,13-14,18H,4-10,12H2,(H,33,37)(H,31,32,36)/t18-,23-;18-,24-;2*17-,22-;15-,19-;14-,18-/m111111/s1.
What are the key properties of 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide?
4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide has a molecular weight of 3375.34 g/mol, XLogP of 28.67, 25 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-6-oxo-1H-pyridazin-5-yl)-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]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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide;N-[(6S,9R)-6-(2,6-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]-4-(6-oxo-3-propyl-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]-4-(2-oxo-1H-pyridin-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-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide is sourced from PubChem (CID 160941574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).