2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C22H18FN7O4 — CID 170944865

About 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944865) has the molecular formula C22H18FN7O4 and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944865
• Molecular Formula: C22H18FN7O4
• Molecular Weight: 463.43 g/mol
• Exact Mass: 463.14
• IUPAC Name: 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-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](c1ccccc1C#N)c1cn[nH]c1F
• InChI: InChI=1S/C22H18FN7O4/c1-11(16(15-9-25-29-19(15)23)14-6-4-3-5-12(14)7-24)20-28-17(18(31)22(33)30(20)2)21(32)27-13-8-26-34-10-13/h3-6,8-11,16,31H,1-2H3,(H,25,29)(H,27,32)/t11-,16+/m0/s1
• InChIKey: CDXUSXBSLSCFLI-MEDUHNTESA-N
• XLogP: 2.40
• TPSA: 162.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.43
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944865) is 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-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-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-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](c1ccccc1C#N)c1cn[nH]c1F.

What is the InChIKey of 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The InChIKey is CDXUSXBSLSCFLI-MEDUHNTESA-N. The full InChI is InChI=1S/C22H18FN7O4/c1-11(16(15-9-25-29-19(15)23)14-6-4-3-5-12(14)7-24)20-28-17(18(31)22(33)30(20)2)21(32)27-13-8-26-34-10-13/h3-6,8-11,16,31H,1-2H3,(H,25,29)(H,27,32)/t11-,16+/m0/s1.

What are the key properties of 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 463.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-1-(2-cyanophenyl)-1-(5-fluoro-1H-pyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).