5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one

C36H33Cl2F2N7O3 — CID 177216705

About 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one (PubChem CID 177216705) has the molecular formula C36H33Cl2F2N7O3 and a molecular weight of 720.61 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 177216705
• Molecular Formula: C36H33Cl2F2N7O3
• Molecular Weight: 720.61 g/mol
• Exact Mass: 719.20
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1CCC2.O=C1CCC2(CNC2)N1
• InChI: InChI=1S/C30H23Cl2F2N5O2.C6H10N2O/c1-39-30(40)24-16(14-35-39)13-23(27(33)34)37-28(24)36-21-11-5-9-19(26(21)32)18-8-4-10-20(25(18)31)22-12-15-6-3-7-17(15)29(38-22)41-2;9-5-1-2-6(8-5)3-7-4-6/h4-5,8-14,27H,3,6-7H2,1-2H3,(H,36,37);7H,1-4H2,(H,8,9)
• InChIKey: PTIAUTACTWGKPI-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.61
LogP ≤ 5	6.78
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-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one (CID 177216705) is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3Cl)c2Cl)cc2c1CCC2.O=C1CCC2(CNC2)N1.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is PTIAUTACTWGKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2F2N5O2.C6H10N2O/c1-39-30(40)24-16(14-35-39)13-23(27(33)34)37-28(24)36-21-11-5-9-19(26(21)32)18-8-4-10-20(25(18)31)22-12-15-6-3-7-17(15)29(38-22)41-2;9-5-1-2-6(8-5)3-7-4-6/h4-5,8-14,27H,3,6-7H2,1-2H3,(H,36,37);7H,1-4H2,(H,8,9).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one?

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 720.61 g/mol, XLogP of 6.78, 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-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one;2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 177216705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).