5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one

C29H21F6N5O2 — CID 176707540

About 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one

5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one (PubChem CID 176707540) has the molecular formula C29H21F6N5O2 and a molecular weight of 585.51 g/mol. Its IUPAC name is 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one
• PubChem CID: 176707540
• Molecular Formula: C29H21F6N5O2
• Molecular Weight: 585.51 g/mol
• Exact Mass: 585.16
• IUPAC Name: 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one
• SMILES: C[C@@H](Nc1ccc(F)c(F)c1C(F)F)c1cc(F)cc2c(=O)n(C)c(-c3cnc(-c4ccn(C)c(=O)c4F)nc3)cc12
• InChI: InChI=1S/C29H21F6N5O2/c1-13(38-21-5-4-20(31)25(33)23(21)26(34)35)17-8-15(30)9-19-18(17)10-22(40(3)28(19)41)14-11-36-27(37-12-14)16-6-7-39(2)29(42)24(16)32/h4-13,26,38H,1-3H3/t13-/m1/s1
• InChIKey: UUEBUXDCMBNRCZ-CYBMUJFWSA-N
• XLogP: 6.03
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one?

The IUPAC name of 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one (CID 176707540) is 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one.

What is the SMILES notation for 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one?

The canonical SMILES for 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one is C[C@@H](Nc1ccc(F)c(F)c1C(F)F)c1cc(F)cc2c(=O)n(C)c(-c3cnc(-c4ccn(C)c(=O)c4F)nc3)cc12.

What is the InChIKey of 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one?

The InChIKey is UUEBUXDCMBNRCZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C29H21F6N5O2/c1-13(38-21-5-4-20(31)25(33)23(21)26(34)35)17-8-15(30)9-19-18(17)10-22(40(3)28(19)41)14-11-36-27(37-12-14)16-6-7-39(2)29(42)24(16)32/h4-13,26,38H,1-3H3/t13-/m1/s1.

What are the key properties of 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one?

5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one has a molecular weight of 585.51 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 176707540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).