5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one

C37H35Cl2F3N8O4 — CID 177215863

About 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one (PubChem CID 177215863) has the molecular formula C37H35Cl2F3N8O4 and a molecular weight of 783.64 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one
• PubChem CID: 177215863
• Molecular Formula: C37H35Cl2F3N8O4
• Molecular Weight: 783.64 g/mol
• Exact Mass: 782.21
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1CCC2.O=C1NCC2(CCNC2)N1
• InChI: InChI=1S/C31H24Cl2F3N5O3.C6H11N3O/c1-40-22-14-23(31(34,35)36)39-27(24(22)29(42)41(2)30(40)43)37-20-12-6-10-18(26(20)33)17-9-5-11-19(25(17)32)21-13-15-7-4-8-16(15)28(38-21)44-3;10-5-8-4-6(9-5)1-2-7-3-6/h5-6,9-14H,4,7-8H2,1-3H3,(H,37,39);7H,1-4H2,(H2,8,9,10)
• InChIKey: JKISCAUKCQNCTI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 144.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one (CID 177215863) is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1CCC2.O=C1NCC2(CCNC2)N1.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one?

The InChIKey is JKISCAUKCQNCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F3N5O3.C6H11N3O/c1-40-22-14-23(31(34,35)36)39-27(24(22)29(42)41(2)30(40)43)37-20-12-6-10-18(26(20)33)17-9-5-11-19(25(17)32)21-13-15-7-4-8-16(15)28(38-21)44-3;10-5-8-4-6(9-5)1-2-7-3-6/h5-6,9-14H,4,7-8H2,1-3H3,(H,37,39);7H,1-4H2,(H2,8,9,10).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one?

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one has a molecular weight of 783.64 g/mol, XLogP of 5.96, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione;1,3,7-triazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 177215863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).