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

C23H18F3N7O4 — CID 170944356

About 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(trifluoromethyl)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-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944356) has the molecular formula C23H18F3N7O4 and a molecular weight of 513.44 g/mol. Its IUPAC name is 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(trifluoromethyl)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-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944356
• Molecular Formula: C23H18F3N7O4
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(trifluoromethyl)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](c1cnn(C(F)(F)F)c1)c1ccccc1C#N
• InChI: InChI=1S/C23H18F3N7O4/c1-12(20-31-18(19(34)22(36)32(20)2)21(35)30-15-9-29-37-11-15)17(16-6-4-3-5-13(16)7-27)14-8-28-33(10-14)23(24,25)26/h3-6,8-12,17,34H,1-2H3,(H,30,35)/t12-,17-/m0/s1
• InChIKey: AETLEOWWSVKHMF-SJCJKPOMSA-N
• XLogP: 3.21
• TPSA: 151.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(trifluoromethyl)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-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944356) is 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(trifluoromethyl)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-[1-(trifluoromethyl)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-[1-(trifluoromethyl)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](c1cnn(C(F)(F)F)c1)c1ccccc1C#N.

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

The InChIKey is AETLEOWWSVKHMF-SJCJKPOMSA-N. The full InChI is InChI=1S/C23H18F3N7O4/c1-12(20-31-18(19(34)22(36)32(20)2)21(35)30-15-9-29-37-11-15)17(16-6-4-3-5-13(16)7-27)14-8-28-33(10-14)23(24,25)26/h3-6,8-12,17,34H,1-2H3,(H,30,35)/t12-,17-/m0/s1.

What are the key properties of 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(trifluoromethyl)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-[1-(trifluoromethyl)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 513.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(trifluoromethyl)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 170944356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).