2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide

C32H27FN4O5S — CID 138698052

IUPAC2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
SMILESN#Cc1cccc([C@H](C2CC2)n2c(CC3CC3)nc(O)c(S(=O)(=O)c3ccc(-c4ccc(F)cc4C(N)=O)cc3)c2=O)c1
InChIInChI=1S/C32H27FN4O5S/c33-23-10-13-25(26(16-23)30(35)38)20-8-11-24(12-9-20)43(41,42)29-31(39)36-27(15-18-4-5-18)37(32(29)40)28(21-6-7-21)22-3-1-2-19(14-22)17-34/h1-3,8-14,16,18,21,28,39H,4-7,15H2,(H2,35,38)/t28-/m0/s1
InChIKeyVQQGGLZUNOBAGP-NDEPHWFRSA-N
MW598.66 g/mol
LogP4.51
Rot. Bonds9

About 2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide

2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (PubChem CID 138698052) has the molecular formula C32H27FN4O5S and a molecular weight of 598.66 g/mol. Its IUPAC name is 2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
PubChem CID138698052
Molecular FormulaC32H27FN4O5S
Molecular Weight598.66 g/mol
Exact Mass598.17
IUPAC Name2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
SMILESN#Cc1cccc([C@H](C2CC2)n2c(CC3CC3)nc(O)c(S(=O)(=O)c3ccc(-c4ccc(F)cc4C(N)=O)cc3)c2=O)c1
InChIInChI=1S/C32H27FN4O5S/c33-23-10-13-25(26(16-23)30(35)38)20-8-11-24(12-9-20)43(41,42)29-31(39)36-27(15-18-4-5-18)37(32(29)40)28(21-6-7-21)22-3-1-2-19(14-22)17-34/h1-3,8-14,16,18,21,28,39H,4-7,15H2,(H2,35,38)/t28-/m0/s1
InChIKeyVQQGGLZUNOBAGP-NDEPHWFRSA-N
XLogP4.51
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The IUPAC name of 2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (CID 138698052) is 2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The canonical SMILES for 2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is N#Cc1cccc([C@H](C2CC2)n2c(CC3CC3)nc(O)c(S(=O)(=O)c3ccc(-c4ccc(F)cc4C(N)=O)cc3)c2=O)c1.
What is the InChIKey of 2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The InChIKey is VQQGGLZUNOBAGP-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H27FN4O5S/c33-23-10-13-25(26(16-23)30(35)38)20-8-11-24(12-9-20)43(41,42)29-31(39)36-27(15-18-4-5-18)37(32(29)40)28(21-6-7-21)22-3-1-2-19(14-22)17-34/h1-3,8-14,16,18,21,28,39H,4-7,15H2,(H2,35,38)/t28-/m0/s1.
What are the key properties of 2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide has a molecular weight of 598.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is sourced from PubChem (CID 138698052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).