N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide

C37H35Cl2F2N7O4 — CID 177216088

About N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide

N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide (PubChem CID 177216088) has the molecular formula C37H35Cl2F2N7O4 and a molecular weight of 750.63 g/mol. Its IUPAC name is N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide
• PubChem CID: 177216088
• Molecular Formula: C37H35Cl2F2N7O4
• Molecular Weight: 750.63 g/mol
• Exact Mass: 749.21
• IUPAC Name: N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1CCC(CNC=O)C1)CC2
• InChI: InChI=1S/C37H35Cl2F2N7O4/c1-46-28-15-26(33(40)41)44-34(30(28)36(50)47(2)37(46)51)43-24-9-5-7-22(32(24)39)21-6-4-8-23(31(21)38)25-14-20-10-11-27(29(20)35(45-25)52-3)48-13-12-19(17-48)16-42-18-49/h4-9,14-15,18-19,27,33H,10-13,16-17H2,1-3H3,(H,42,49)(H,43,44)/t19?,27-/m0/s1
• InChIKey: KGEILPJAMCVZQU-NZVRHLSZSA-N
• XLogP: 6.41
• TPSA: 123.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.63
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide?

The IUPAC name of N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide (CID 177216088) is N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide.

What is the SMILES notation for N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide?

The canonical SMILES for N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1[C@@H](N1CCC(CNC=O)C1)CC2.

What is the InChIKey of N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide?

The InChIKey is KGEILPJAMCVZQU-NZVRHLSZSA-N. The full InChI is InChI=1S/C37H35Cl2F2N7O4/c1-46-28-15-26(33(40)41)44-34(30(28)36(50)47(2)37(46)51)43-24-9-5-7-22(32(24)39)21-6-4-8-23(31(21)38)25-14-20-10-11-27(29(20)35(45-25)52-3)48-13-12-19(17-48)16-42-18-49/h4-9,14-15,18-19,27,33H,10-13,16-17H2,1-3H3,(H,42,49)(H,43,44)/t19?,27-/m0/s1.

What are the key properties of N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide?

N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide has a molecular weight of 750.63 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(7S)-3-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]formamide is sourced from PubChem (CID 177216088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).