4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide

C41H42ClF2N7O3 — CID 177216469

About 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide

4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 177216469) has the molecular formula C41H42ClF2N7O3 and a molecular weight of 754.28 g/mol. Its IUPAC name is 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 177216469
• Molecular Formula: C41H42ClF2N7O3
• Molecular Weight: 754.28 g/mol
• Exact Mass: 753.30
• IUPAC Name: 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1CCN(CCC13CCC(C(N)=O)(CC1)C3)C2
• InChI: InChI=1S/C41H42ClF2N7O3/c1-23-26(6-5-9-30(23)47-36-33-24(18-32(48-36)35(43)44)20-46-50(2)38(33)52)28-7-4-8-29(34(28)42)31-19-25-21-51(16-10-27(25)37(49-31)54-3)17-15-40-11-13-41(22-40,14-12-40)39(45)53/h4-9,18-20,35H,10-17,21-22H2,1-3H3,(H2,45,53)(H,47,48)
• InChIKey: FTYHLXOTXLJISV-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.28
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide (CID 177216469) is 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)cc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1CCN(CCC13CCC(C(N)=O)(CC1)C3)C2.

What is the InChIKey of 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is FTYHLXOTXLJISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClF2N7O3/c1-23-26(6-5-9-30(23)47-36-33-24(18-32(48-36)35(43)44)20-46-50(2)38(33)52)28-7-4-8-29(34(28)42)31-19-25-21-51(16-10-27(25)37(49-31)54-3)17-15-40-11-13-41(22-40,14-12-40)39(45)53/h4-9,18-20,35H,10-17,21-22H2,1-3H3,(H2,45,53)(H,47,48).

What are the key properties of 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide?

4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 754.28 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-5-methoxy-3,4-dihydro-1H-2,6-naphthyridin-2-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 177216469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).