(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide

C23H25F3N4O3 — CID 177351029

About (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide

(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide (PubChem CID 177351029) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide
• PubChem CID: 177351029
• Molecular Formula: C23H25F3N4O3
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.19
• IUPAC Name: (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide
• SMILES: C[C@H](NC(=O)[C@@H](CC(C)(C)O)N1C(=O)Nc2ccc(F)cc2C12CC2)c1ncc(F)cc1F
• InChI: InChI=1S/C23H25F3N4O3/c1-12(19-16(26)9-14(25)11-27-19)28-20(31)18(10-22(2,3)33)30-21(32)29-17-5-4-13(24)8-15(17)23(30)6-7-23/h4-5,8-9,11-12,18,33H,6-7,10H2,1-3H3,(H,28,31)(H,29,32)/t12-,18+/m0/s1
• InChIKey: SRYWJQJOBKNDRA-KPZWWZAWSA-N
• XLogP: 3.74
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide?

The IUPAC name of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide (CID 177351029) is (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide is C[C@H](NC(=O)[C@@H](CC(C)(C)O)N1C(=O)Nc2ccc(F)cc2C12CC2)c1ncc(F)cc1F.

What is the InChIKey of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide?

The InChIKey is SRYWJQJOBKNDRA-KPZWWZAWSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-12(19-16(26)9-14(25)11-27-19)28-20(31)18(10-22(2,3)33)30-21(32)29-17-5-4-13(24)8-15(17)23(30)6-7-23/h4-5,8-9,11-12,18,33H,6-7,10H2,1-3H3,(H,28,31)(H,29,32)/t12-,18+/m0/s1.

What are the key properties of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide?

(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide has a molecular weight of 462.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide is sourced from PubChem (CID 177351029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).