1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one

C32H31F4N5O3 — CID 66631871

About 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one

1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one (PubChem CID 66631871) has the molecular formula C32H31F4N5O3 and a molecular weight of 609.62 g/mol. Its IUPAC name is 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one
• PubChem CID: 66631871
• Molecular Formula: C32H31F4N5O3
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.24
• IUPAC Name: 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one
• SMILES: Cc1c(N2CC(C)(C)CC2=O)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C32H31F4N5O3/c1-18-29(28-23(34)12-20(33)13-25(28)39-30(18)41-17-32(2,3)15-27(41)42)38-24-14-26(40-8-10-43-11-9-40)37-16-22(24)19-4-6-21(7-5-19)44-31(35)36/h4-7,12-14,16,31H,8-11,15,17H2,1-3H3,(H,37,38,39)
• InChIKey: QPYPYYNIKXXGIU-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?

The IUPAC name of 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one (CID 66631871) is 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one.

What is the SMILES notation for 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?

The canonical SMILES for 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one is Cc1c(N2CC(C)(C)CC2=O)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1ccc(OC(F)F)cc1.

What is the InChIKey of 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?

The InChIKey is QPYPYYNIKXXGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5O3/c1-18-29(28-23(34)12-20(33)13-25(28)39-30(18)41-17-32(2,3)15-27(41)42)38-24-14-26(40-8-10-43-11-9-40)37-16-22(24)19-4-6-21(7-5-19)44-31(35)36/h4-7,12-14,16,31H,8-11,15,17H2,1-3H3,(H,37,38,39).

What are the key properties of 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one?

1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one has a molecular weight of 609.62 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 66631871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).