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

C26H26FN7O5 — CID 170944905

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

2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944905) has the molecular formula C26H26FN7O5 and a molecular weight of 535.54 g/mol. Its IUPAC name is 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-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,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944905
• Molecular Formula: C26H26FN7O5
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.20
• IUPAC Name: 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: COCCn1cc([C@H](c2cc(F)ccc2C#N)[C@@H](C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)c(C)n1
• InChI: InChI=1S/C26H26FN7O5/c1-14(24-31-22(23(35)26(37)33(24)3)25(36)30-18-11-29-39-13-18)21(19-9-17(27)6-5-16(19)10-28)20-12-34(7-8-38-4)32-15(20)2/h5-6,9,11-14,21,35H,7-8H2,1-4H3,(H,30,36)/t14-,21+/m1/s1
• InChIKey: IKCMXZZCDKMTOW-SZNDQCEHSA-N
• XLogP: 2.82
• TPSA: 161.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-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,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944905) is 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-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,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-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,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is COCCn1cc([C@H](c2cc(F)ccc2C#N)[C@@H](C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)c(C)n1.

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

The InChIKey is IKCMXZZCDKMTOW-SZNDQCEHSA-N. The full InChI is InChI=1S/C26H26FN7O5/c1-14(24-31-22(23(35)26(37)33(24)3)25(36)30-18-11-29-39-13-18)21(19-9-17(27)6-5-16(19)10-28)20-12-34(7-8-38-4)32-15(20)2/h5-6,9,11-14,21,35H,7-8H2,1-4H3,(H,30,36)/t14-,21+/m1/s1.

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

2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-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 535.54 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-(2-methoxyethyl)-3-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 170944905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).