2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C23H19F2N7O4 — CID 170944498

About 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944498) has the molecular formula C23H19F2N7O4 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944498
• Molecular Formula: C23H19F2N7O4
• Molecular Weight: 495.45 g/mol
• Exact Mass: 495.15
• IUPAC Name: 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: C[C@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@@H](c1cc(F)ccc1C#N)c1cn(C)nc1F
• InChI: InChI=1S/C23H19F2N7O4/c1-11(17(16-9-31(2)30-20(16)25)15-6-13(24)5-4-12(15)7-26)21-29-18(19(33)23(35)32(21)3)22(34)28-14-8-27-36-10-14/h4-6,8-11,17,33H,1-3H3,(H,28,34)/t11-,17-/m0/s1
• InChIKey: ZFQIMFBNVAKVKB-GTNSWQLSSA-N
• XLogP: 2.55
• TPSA: 151.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.45
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944498) is 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is C[C@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@@H](c1cc(F)ccc1C#N)c1cn(C)nc1F.

What is the InChIKey of 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The InChIKey is ZFQIMFBNVAKVKB-GTNSWQLSSA-N. The full InChI is InChI=1S/C23H19F2N7O4/c1-11(17(16-9-31(2)30-20(16)25)15-6-13(24)5-4-12(15)7-26)21-29-18(19(33)23(35)32(21)3)22(34)28-14-8-27-36-10-14/h4-6,8-11,17,33H,1-3H3,(H,28,34)/t11-,17-/m0/s1.

What are the key properties of 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-1-(2-cyano-5-fluorophenyl)-1-(3-fluoro-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).