5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione

C37H35ClF3N7O4 — CID 177216462

About 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177216462) has the molecular formula C37H35ClF3N7O4 and a molecular weight of 734.18 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 177216462
• Molecular Formula: C37H35ClF3N7O4
• Molecular Weight: 734.18 g/mol
• Exact Mass: 733.24
• IUPAC Name: 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(NC[C@H]1CCC(=O)N1)CC2
• InChI: InChI=1S/C37H35ClF3N7O4/c1-18-21(7-6-10-24(18)44-33-31-27(16-28(46-33)37(39,40)41)47(2)36(51)48(3)35(31)50)22-8-5-9-23(32(22)38)26-15-19-11-13-25(30(19)34(45-26)52-4)42-17-20-12-14-29(49)43-20/h5-10,15-16,20,25,42H,11-14,17H2,1-4H3,(H,43,49)(H,44,46)/t20-,25?/m1/s1
• InChIKey: JJKZLHDZRCXVAN-VGOKPJQXSA-N
• XLogP: 5.95
• TPSA: 132.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.18
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione (CID 177216462) is 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1C(NC[C@H]1CCC(=O)N1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is JJKZLHDZRCXVAN-VGOKPJQXSA-N. The full InChI is InChI=1S/C37H35ClF3N7O4/c1-18-21(7-6-10-24(18)44-33-31-27(16-28(46-33)37(39,40)41)47(2)36(51)48(3)35(31)50)22-8-5-9-23(32(22)38)26-15-19-11-13-25(30(19)34(45-26)52-4)42-17-20-12-14-29(49)43-20/h5-10,15-16,20,25,42H,11-14,17H2,1-4H3,(H,43,49)(H,44,46)/t20-,25?/m1/s1.

What are the key properties of 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione?

5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 734.18 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[1-methoxy-7-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177216462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).