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

C37H33Cl2F3N8O3 — CID 177214865

About 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one (PubChem CID 177214865) has the molecular formula C37H33Cl2F3N8O3 and a molecular weight of 765.62 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177214865
• Molecular Formula: C37H33Cl2F3N8O3
• Molecular Weight: 765.62 g/mol
• Exact Mass: 764.20
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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)cc2c1[C@@H](N1CC[C@@]3(CCNC(=O)N3)C1)CC2
• InChI: InChI=1S/C37H33Cl2F3N8O3/c1-49-34(51)29-20(17-44-49)16-27(37(40,41)42)47-32(29)45-24-8-4-6-22(31(24)39)21-5-3-7-23(30(21)38)25-15-19-9-10-26(28(19)33(46-25)53-2)50-14-12-36(18-50)11-13-43-35(52)48-36/h3-8,15-17,26H,9-14,18H2,1-2H3,(H,45,47)(H2,43,48,52)/t26-,36-/m0/s1
• InChIKey: NQLPDQXFSOUXRQ-HOYUZMNJSA-N
• XLogP: 7.27
• 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	765.62
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one (CID 177214865) is 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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)cc2c1[C@@H](N1CC[C@@]3(CCNC(=O)N3)C1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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 NQLPDQXFSOUXRQ-HOYUZMNJSA-N. The full InChI is InChI=1S/C37H33Cl2F3N8O3/c1-49-34(51)29-20(17-44-49)16-27(37(40,41)42)47-32(29)45-24-8-4-6-22(31(24)39)21-5-3-7-23(30(21)38)25-15-19-9-10-26(28(19)33(46-25)53-2)50-14-12-36(18-50)11-13-43-35(52)48-36/h3-8,15-17,26H,9-14,18H2,1-2H3,(H,45,47)(H2,43,48,52)/t26-,36-/m0/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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 765.62 g/mol, XLogP of 7.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-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 177214865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).