3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide

C24H27F3N6O4S — CID 176804276

About 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide

3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 176804276) has the molecular formula C24H27F3N6O4S and a molecular weight of 552.58 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 176804276
• Molecular Formula: C24H27F3N6O4S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.18
• IUPAC Name: 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(F)nc2C(=O)NS(C)(=O)=O)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2c1
• InChI: InChI=1S/C24H27F3N6O4S/c1-13-11-15(14(2)28-17-5-6-18(25)29-20(17)21(34)31-38(4,36)37)19-16(12-13)22(35)32(3)23(30-19)33-9-7-24(26,27)8-10-33/h5-6,11-12,14,28H,7-10H2,1-4H3,(H,31,34)/t14-/m1/s1
• InChIKey: WYLXGYQGMOWUID-CQSZACIVSA-N
• XLogP: 2.87
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide (CID 176804276) is 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(F)nc2C(=O)NS(C)(=O)=O)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2c1.

What is the InChIKey of 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is WYLXGYQGMOWUID-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27F3N6O4S/c1-13-11-15(14(2)28-17-5-6-18(25)29-20(17)21(34)31-38(4,36)37)19-16(12-13)22(35)32(3)23(30-19)33-9-7-24(26,27)8-10-33/h5-6,11-12,14,28H,7-10H2,1-4H3,(H,31,34)/t14-/m1/s1.

What are the key properties of 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide?

3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 176804276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).