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

C38H37ClF2N8O3 — CID 177215242

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

5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177215242) has the molecular formula C38H37ClF2N8O3 and a molecular weight of 727.22 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177215242
• Molecular Formula: C38H37ClF2N8O3
• Molecular Weight: 727.22 g/mol
• Exact Mass: 726.26
• IUPAC Name: 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1C(N1CCC3(CCNC(=O)N3)C1)CC2
• InChI: InChI=1S/C38H37ClF2N8O3/c1-20-23(6-5-9-26(20)44-34-31-22(17-28(45-34)33(40)41)18-43-48(2)36(31)50)24-7-4-8-25(32(24)39)27-16-21-10-11-29(30(21)35(46-27)52-3)49-15-13-38(19-49)12-14-42-37(51)47-38/h4-9,16-18,29,33H,10-15,19H2,1-3H3,(H,44,45)(H2,42,47,51)
• InChIKey: WZZUAATYIBRPMN-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.22
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one (CID 177215242) is 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one.

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

The canonical SMILES for 5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1C(N1CCC3(CCNC(=O)N3)C1)CC2.

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

The InChIKey is WZZUAATYIBRPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClF2N8O3/c1-20-23(6-5-9-26(20)44-34-31-22(17-28(45-34)33(40)41)18-43-48(2)36(31)50)24-7-4-8-25(32(24)39)27-16-21-10-11-29(30(21)35(46-27)52-3)49-15-13-38(19-49)12-14-42-37(51)47-38/h4-9,16-18,29,33H,10-15,19H2,1-3H3,(H,44,45)(H2,42,47,51).

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

5-[3-[2-chloro-3-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 727.22 g/mol, XLogP of 6.84, 7 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-[1-methoxy-7-(7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177215242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).