(2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C97H90F9N25O12S2 — CID 158354633

About (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

(2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 158354633) has the molecular formula C97H90F9N25O12S2 and a molecular weight of 2033.07 g/mol. Its IUPAC name is (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 158354633
• Molecular Formula: C97H90F9N25O12S2
• Molecular Weight: 2033.07 g/mol
• Exact Mass: 2031.65
• IUPAC Name: (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(C)F)c1)CCC2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(C)F)c1F)CCC2.Cc1c(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4nncs4)CC3)c3n2[C@@H]2C[C@@H]2C3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4nncs4)CC3)c3n2[C@@H]2C[C@@H]2C3)cc1C#N
• InChI: InChI=1S/C25H22N6O3S.C24H23F4N7O3.C24H24F3N7O3.C24H21F2N5O3S/c1-12-3-4-16(7-15(12)10-26)28-22(33)20-13(2)19(18-9-14-8-17(14)31(18)20)21(32)23(34)29-25(5-6-25)24-30-27-11-35-24;1-11-16(20(36)22(38)32-23(9-24(27,28)10-23)15-8-30-34-33-15)14-4-3-7-35(14)19(11)21(37)31-13-5-6-29-18(12(2)25)17(13)26;1-12-18(20(35)22(37)31-23(10-24(26,27)11-23)17-9-29-33-32-17)16-4-3-7-34(16)19(12)21(36)30-14-5-6-28-15(8-14)13(2)25;1-10-14(25)7-13(8-15(10)26)28-21(33)19-11(2)18(17-6-12-5-16(12)31(17)19)20(32)22(34)29-24(3-4-24)23-30-27-9-35-23/h3-4,7,11,14,17H,5-6,8-9H2,1-2H3,(H,28,33)(H,29,34);5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,32,38)(H,29,31,37)(H,30,33,34);5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,31,37)(H,28,30,36)(H,29,32,33);7-9,12,16H,3-6H2,1-2H3,(H,28,33)(H,29,34)/t14-,17-;;;12-,16-/m1..1/s1
• InChIKey: GSSRCRUKIGSMEV-WKEUURRTSA-N
• XLogP: 13.24
• TPSA: 505.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2033.07
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 158354633) is (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(C)F)c1)CCC2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(C)F)c1F)CCC2.Cc1c(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4nncs4)CC3)c3n2[C@@H]2C[C@@H]2C3)cc1F.Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4nncs4)CC3)c3n2[C@@H]2C[C@@H]2C3)cc1C#N.

What is the InChIKey of (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is GSSRCRUKIGSMEV-WKEUURRTSA-N. The full InChI is InChI=1S/C25H22N6O3S.C24H23F4N7O3.C24H24F3N7O3.C24H21F2N5O3S/c1-12-3-4-16(7-15(12)10-26)28-22(33)20-13(2)19(18-9-14-8-17(14)31(18)20)21(32)23(34)29-25(5-6-25)24-30-27-11-35-24;1-11-16(20(36)22(38)32-23(9-24(27,28)10-23)15-8-30-34-33-15)14-4-3-7-35(14)19(11)21(37)31-13-5-6-29-18(12(2)25)17(13)26;1-12-18(20(35)22(37)31-23(10-24(26,27)11-23)17-9-29-33-32-17)16-4-3-7-34(16)19(12)21(36)30-14-5-6-28-15(8-14)13(2)25;1-10-14(25)7-13(8-15(10)26)28-21(33)19-11(2)18(17-6-12-5-16(12)31(17)19)20(32)22(34)29-24(3-4-24)23-30-27-9-35-23/h3-4,7,11,14,17H,5-6,8-9H2,1-2H3,(H,28,33)(H,29,34);5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,32,38)(H,29,31,37)(H,30,33,34);5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,31,37)(H,28,30,36)(H,29,32,33);7-9,12,16H,3-6H2,1-2H3,(H,28,33)(H,29,34)/t14-,17-;;;12-,16-/m1..1/s1.

What are the key properties of (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

(2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 2033.07 g/mol, XLogP of 13.24, 26 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3,5-difluoro-4-methylphenyl)-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 158354633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).