5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one

C38H36Cl2F3N7O3 — CID 177214974

About 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one

5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one (PubChem CID 177214974) has the molecular formula C38H36Cl2F3N7O3 and a molecular weight of 766.65 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177214974
• Molecular Formula: C38H36Cl2F3N7O3
• Molecular Weight: 766.65 g/mol
• Exact Mass: 765.22
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(N(C)CCC1CCCC(=O)N1)CC2
• InChI: InChI=1S/C38H36Cl2F3N7O3/c1-49(16-15-22-7-4-12-30(51)45-22)28-14-13-20-17-27(47-36(53-3)31(20)28)25-10-5-8-23(33(25)39)24-9-6-11-26(34(24)40)46-35-32-21(19-44-50(2)37(32)52)18-29(48-35)38(41,42)43/h5-6,8-11,17-19,22,28H,4,7,12-16H2,1-3H3,(H,45,51)(H,46,48)
• InChIKey: ACOMWHXRENZSGB-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.65
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one (CID 177214974) is 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1C(N(C)CCC1CCCC(=O)N1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?

The InChIKey is ACOMWHXRENZSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36Cl2F3N7O3/c1-49(16-15-22-7-4-12-30(51)45-22)28-14-13-20-17-27(47-36(53-3)31(20)28)25-10-5-8-23(33(25)39)24-9-6-11-26(34(24)40)46-35-32-21(19-44-50(2)37(32)52)18-29(48-35)38(41,42)43/h5-6,8-11,17-19,22,28H,4,7,12-16H2,1-3H3,(H,45,51)(H,46,48).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?

5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one has a molecular weight of 766.65 g/mol, XLogP of 8.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(6-oxopiperidin-2-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177214974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).