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

C32H29FN4O5S — CID 138698184

IUPAC2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)n1[C@H](c1cccc(C#N)c1)C1CC1
InChIInChI=1S/C32H29FN4O5S/c1-2-3-7-27-36-31(39)29(32(40)37(27)28(21-8-9-21)22-6-4-5-19(16-22)18-34)43(41,42)24-13-10-20(11-14-24)25-15-12-23(33)17-26(25)30(35)38/h4-6,10-17,21,28,39H,2-3,7-9H2,1H3,(H2,35,38)/t28-/m0/s1
InChIKeyYAYSAJVAKXXYQW-NDEPHWFRSA-N
MW600.67 g/mol
LogP4.90
Rot. Bonds10

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

2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (PubChem CID 138698184) has the molecular formula C32H29FN4O5S and a molecular weight of 600.67 g/mol. Its IUPAC name is 2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
PubChem CID138698184
Molecular FormulaC32H29FN4O5S
Molecular Weight600.67 g/mol
Exact Mass600.18
IUPAC Name2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)n1[C@H](c1cccc(C#N)c1)C1CC1
InChIInChI=1S/C32H29FN4O5S/c1-2-3-7-27-36-31(39)29(32(40)37(27)28(21-8-9-21)22-6-4-5-19(16-22)18-34)43(41,42)24-13-10-20(11-14-24)25-15-12-23(33)17-26(25)30(35)38/h4-6,10-17,21,28,39H,2-3,7-9H2,1H3,(H2,35,38)/t28-/m0/s1
InChIKeyYAYSAJVAKXXYQW-NDEPHWFRSA-N
XLogP4.90
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The IUPAC name of 2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (CID 138698184) is 2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The canonical SMILES for 2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)n1[C@H](c1cccc(C#N)c1)C1CC1.
What is the InChIKey of 2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The InChIKey is YAYSAJVAKXXYQW-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H29FN4O5S/c1-2-3-7-27-36-31(39)29(32(40)37(27)28(21-8-9-21)22-6-4-5-19(16-22)18-34)43(41,42)24-13-10-20(11-14-24)25-15-12-23(33)17-26(25)30(35)38/h4-6,10-17,21,28,39H,2-3,7-9H2,1H3,(H2,35,38)/t28-/m0/s1.
What are the key properties of 2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide has a molecular weight of 600.67 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-1-[(S)-(3-cyanophenyl)-cyclopropylmethyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is sourced from PubChem (CID 138698184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).