5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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

C41H42ClF3N8O4 — CID 177215896

About 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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 177215896) has the molecular formula C41H42ClF3N8O4 and a molecular weight of 803.29 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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: 177215896
• Molecular Formula: C41H42ClF3N8O4
• Molecular Weight: 803.29 g/mol
• Exact Mass: 802.30
• IUPAC Name: 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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: COCCN1CC[C@@]2(CCN([C@@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)(F)F)cc8cnn(C)c(=O)c78)c6C)c5Cl)nc(OC)c43)C2)NC1=O
• InChI: InChI=1S/C41H42ClF3N8O4/c1-23-26(7-6-10-29(23)47-36-34-25(21-46-51(2)38(34)54)20-32(49-36)41(43,44)45)27-8-5-9-28(35(27)42)30-19-24-11-12-31(33(24)37(48-30)57-4)53-16-14-40(22-53)13-15-52(17-18-56-3)39(55)50-40/h5-10,19-21,31H,11-18,22H2,1-4H3,(H,47,49)(H,50,55)/t31-,40+/m1/s1
• InChIKey: JHPZUCYUTWHWED-UHXGMAGISA-N
• XLogP: 7.28
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.29
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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 177215896) is 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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 COCCN1CC[C@@]2(CCN([C@@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C(F)(F)F)cc8cnn(C)c(=O)c78)c6C)c5Cl)nc(OC)c43)C2)NC1=O.

What is the InChIKey of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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 JHPZUCYUTWHWED-UHXGMAGISA-N. The full InChI is InChI=1S/C41H42ClF3N8O4/c1-23-26(7-6-10-29(23)47-36-34-25(21-46-51(2)38(34)54)20-32(49-36)41(43,44)45)27-8-5-9-28(35(27)42)30-19-24-11-12-31(33(24)37(48-30)57-4)53-16-14-40(22-53)13-15-52(17-18-56-3)39(55)50-40/h5-10,19-21,31H,11-18,22H2,1-4H3,(H,47,49)(H,50,55)/t31-,40+/m1/s1.

What are the key properties of 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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 803.29 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-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 177215896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).