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

C40H42ClF2N7O5 — CID 177215415

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

N-[[1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]-N-(2-hydroxyethyl)formamide (PubChem CID 177215415) has the molecular formula C40H42ClF2N7O5 and a molecular weight of 774.27 g/mol. Its IUPAC name is N-[[1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]-N-(2-hydroxyethyl)formamide.

Molecular Properties

• Compound Name: N-[[1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]-N-(2-hydroxyethyl)formamide
• PubChem CID: 177215415
• Molecular Formula: C40H42ClF2N7O5
• Molecular Weight: 774.27 g/mol
• Exact Mass: 773.29
• IUPAC Name: N-[[1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]-N-(2-hydroxyethyl)formamide
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@H](N1CCC(CN(C=O)CCO)C1)CC2
• InChI: InChI=1S/C40H42ClF2N7O5/c1-22-25(7-6-10-28(22)44-37-34-32(18-30(45-37)36(42)43)47(2)40(54)48(3)39(34)53)26-8-5-9-27(35(26)41)29-17-24-11-12-31(33(24)38(46-29)55-4)50-14-13-23(20-50)19-49(21-52)15-16-51/h5-10,17-18,21,23,31,36,51H,11-16,19-20H2,1-4H3,(H,44,45)/t23?,31-/m1/s1
• InChIKey: KJDRBGKURKGKFU-ORLYWQOISA-N
• XLogP: 5.77
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.27
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]-N-(2-hydroxyethyl)formamide (CID 177215415) is N-[[1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]-N-(2-hydroxyethyl)formamide.

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

The canonical SMILES for N-[[1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]-N-(2-hydroxyethyl)formamide is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@H](N1CCC(CN(C=O)CCO)C1)CC2.

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

The InChIKey is KJDRBGKURKGKFU-ORLYWQOISA-N. The full InChI is InChI=1S/C40H42ClF2N7O5/c1-22-25(7-6-10-28(22)44-37-34-32(18-30(45-37)36(42)43)47(2)40(54)48(3)39(34)53)26-8-5-9-27(35(26)41)29-17-24-11-12-31(33(24)38(46-29)55-4)50-14-13-23(20-50)19-49(21-52)15-16-51/h5-10,17-18,21,23,31,36,51H,11-16,19-20H2,1-4H3,(H,44,45)/t23?,31-/m1/s1.

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

N-[[1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]-N-(2-hydroxyethyl)formamide has a molecular weight of 774.27 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]-N-(2-hydroxyethyl)formamide is sourced from PubChem (CID 177215415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).