5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one

C38H35Cl2F3N8O4 — CID 177215964

About 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one (PubChem CID 177215964) has the molecular formula C38H35Cl2F3N8O4 and a molecular weight of 795.65 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177215964
• Molecular Formula: C38H35Cl2F3N8O4
• Molecular Weight: 795.65 g/mol
• Exact Mass: 794.21
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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(CN(CCO)C(=O)N3)C1)CC2
• InChI: InChI=1S/C38H35Cl2F3N8O4/c1-49-35(53)30-21(17-44-49)16-28(38(41,42)43)47-33(30)45-25-8-4-6-23(32(25)40)22-5-3-7-24(31(22)39)26-15-20-9-10-27(29(20)34(46-26)55-2)50-12-11-37(18-50)19-51(13-14-52)36(54)48-37/h3-8,15-17,27,52H,9-14,18-19H2,1-2H3,(H,45,47)(H,48,54)/t27-,37+/m1/s1
• InChIKey: VHLGNYHVTWGAPJ-AYAMJOBCSA-N
• XLogP: 6.58
• TPSA: 137.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one (CID 177215964) is 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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(CN(CCO)C(=O)N3)C1)CC2.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 VHLGNYHVTWGAPJ-AYAMJOBCSA-N. The full InChI is InChI=1S/C38H35Cl2F3N8O4/c1-49-35(53)30-21(17-44-49)16-28(38(41,42)43)47-33(30)45-25-8-4-6-23(32(25)40)22-5-3-7-24(31(22)39)26-15-20-9-10-27(29(20)34(46-26)55-2)50-12-11-37(18-50)19-51(13-14-52)36(54)48-37/h3-8,15-17,27,52H,9-14,18-19H2,1-2H3,(H,45,47)(H,48,54)/t27-,37+/m1/s1.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 795.65 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[(7R)-7-[(5S)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 177215964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).