2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C22H17F2N7O4 — CID 166100069

About 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166100069) has the molecular formula C22H17F2N7O4 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 166100069
• Molecular Formula: C22H17F2N7O4
• Molecular Weight: 481.42 g/mol
• Exact Mass: 481.13
• IUPAC Name: 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: Cn1cc(C(c2ccccc2C#N)C(F)(F)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1
• InChI: InChI=1S/C22H17F2N7O4/c1-30-10-13(8-26-30)16(15-6-4-3-5-12(15)7-25)22(23,24)21-29-17(18(32)20(34)31(21)2)19(33)28-14-9-27-35-11-14/h3-6,8-11,16,32H,1-2H3,(H,28,33)
• InChIKey: RDWBHABKAJBMGK-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 151.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166100069) is 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

What is the SMILES notation for 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is Cn1cc(C(c2ccccc2C#N)C(F)(F)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1.

What is the InChIKey of 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The InChIKey is RDWBHABKAJBMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O4/c1-30-10-13(8-26-30)16(15-6-4-3-5-12(15)7-25)22(23,24)21-29-17(18(32)20(34)31(21)2)19(33)28-14-9-27-35-11-14/h3-6,8-11,16,32H,1-2H3,(H,28,33).

What are the key properties of 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 481.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166100069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).