4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide

C32H31FN4O5S — CID 138697667

IUPAC4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(C(=O)NC)cc3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C32H31FN4O5S/c1-4-6-10-28-36-31(39)29(32(40)37(28)27(5-2)22-9-7-8-20(17-22)19-34)43(41,42)24-14-11-21(12-15-24)25-16-13-23(18-26(25)33)30(38)35-3/h7-9,11-18,27,39H,4-6,10H2,1-3H3,(H,35,38)/t27-/m0/s1
InChIKeyOEDZPZKMPCZFSX-MHZLTWQESA-N
MW602.69 g/mol
LogP5.16
Rot. Bonds10

About 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide

4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide (PubChem CID 138697667) has the molecular formula C32H31FN4O5S and a molecular weight of 602.69 g/mol. Its IUPAC name is 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide
PubChem CID138697667
Molecular FormulaC32H31FN4O5S
Molecular Weight602.69 g/mol
Exact Mass602.20
IUPAC Name4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(C(=O)NC)cc3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C32H31FN4O5S/c1-4-6-10-28-36-31(39)29(32(40)37(28)27(5-2)22-9-7-8-20(17-22)19-34)43(41,42)24-14-11-21(12-15-24)25-16-13-23(18-26(25)33)30(38)35-3/h7-9,11-18,27,39H,4-6,10H2,1-3H3,(H,35,38)/t27-/m0/s1
InChIKeyOEDZPZKMPCZFSX-MHZLTWQESA-N
XLogP5.16
TPSA142.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide?
The IUPAC name of 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide (CID 138697667) is 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(C(=O)NC)cc3F)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide?
The InChIKey is OEDZPZKMPCZFSX-MHZLTWQESA-N. The full InChI is InChI=1S/C32H31FN4O5S/c1-4-6-10-28-36-31(39)29(32(40)37(28)27(5-2)22-9-7-8-20(17-22)19-34)43(41,42)24-14-11-21(12-15-24)25-16-13-23(18-26(25)33)30(38)35-3/h7-9,11-18,27,39H,4-6,10H2,1-3H3,(H,35,38)/t27-/m0/s1.
What are the key properties of 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide?
4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide has a molecular weight of 602.69 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-butyl-1-[(1S)-1-(3-cyanophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 138697667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).