5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one

C38H36ClF3N8O3 — CID 177215678

About 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one

5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one (PubChem CID 177215678) has the molecular formula C38H36ClF3N8O3 and a molecular weight of 745.21 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177215678
• Molecular Formula: C38H36ClF3N8O3
• Molecular Weight: 745.21 g/mol
• Exact Mass: 744.26
• IUPAC Name: 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-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)c3C)c2Cl)cc2c1[C@@H](N1CC[C@]3(CCNC(=O)N3)C1)CC2
• InChI: InChI=1S/C38H36ClF3N8O3/c1-20-23(6-5-9-26(20)45-33-31-22(18-44-49(2)35(31)51)17-29(47-33)38(40,41)42)24-7-4-8-25(32(24)39)27-16-21-10-11-28(30(21)34(46-27)53-3)50-15-13-37(19-50)12-14-43-36(52)48-37/h4-9,16-18,28H,10-15,19H2,1-3H3,(H,45,47)(H2,43,48,52)/t28-,37+/m0/s1
• InChIKey: FEYXOXQXJTVNDV-VWLRAHFJSA-N
• XLogP: 6.93
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.21
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one (CID 177215678) is 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-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)c3C)c2Cl)cc2c1[C@@H](N1CC[C@]3(CCNC(=O)N3)C1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?

The InChIKey is FEYXOXQXJTVNDV-VWLRAHFJSA-N. The full InChI is InChI=1S/C38H36ClF3N8O3/c1-20-23(6-5-9-26(20)45-33-31-22(18-44-49(2)35(31)51)17-29(47-33)38(40,41)42)24-7-4-8-25(32(24)39)27-16-21-10-11-28(30(21)34(46-27)53-3)50-15-13-37(19-50)12-14-43-36(52)48-37/h4-9,16-18,28H,10-15,19H2,1-3H3,(H,45,47)(H2,43,48,52)/t28-,37+/m0/s1.

What are the key properties of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one?

5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one has a molecular weight of 745.21 g/mol, XLogP of 6.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177215678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).