2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide

C32H29FN4O6S — CID 138697852

About 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide

2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (PubChem CID 138697852) has the molecular formula C32H29FN4O6S and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
• PubChem CID: 138697852
• Molecular Formula: C32H29FN4O6S
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.18
• IUPAC Name: 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
• SMILES: CC(C)OCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)n1C(c1cccc(C#N)c1)C1CC1
• InChI: InChI=1S/C32H29FN4O6S/c1-18(2)43-17-27-36-31(39)29(32(40)37(27)28(21-6-7-21)22-5-3-4-19(14-22)16-34)44(41,42)24-11-8-20(9-12-24)25-13-10-23(33)15-26(25)30(35)38/h3-5,8-15,18,21,28,39H,6-7,17H2,1-2H3,(H2,35,38)
• InChIKey: ZFCCGWVEZGLMBJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 165.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?

The IUPAC name of 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (CID 138697852) is 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.

What is the SMILES notation for 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?

The canonical SMILES for 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is CC(C)OCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)n1C(c1cccc(C#N)c1)C1CC1.

What is the InChIKey of 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?

The InChIKey is ZFCCGWVEZGLMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O6S/c1-18(2)43-17-27-36-31(39)29(32(40)37(27)28(21-6-7-21)22-5-3-4-19(14-22)16-34)44(41,42)24-11-8-20(9-12-24)25-13-10-23(33)15-26(25)30(35)38/h3-5,8-15,18,21,28,39H,6-7,17H2,1-2H3,(H2,35,38).

What are the key properties of 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?

2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide has a molecular weight of 616.67 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is sourced from PubChem (CID 138697852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).