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

C31H27FN4O5S — CID 138697815

IUPAC2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
SMILESCC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c1=O
InChIInChI=1S/C31H27FN4O5S/c1-2-26(21-5-3-4-19(14-21)17-33)36-27(15-18-6-7-18)35-30(38)28(31(36)39)42(40,41)23-11-8-20(9-12-23)24-13-10-22(32)16-25(24)29(34)37/h3-5,8-14,16,18,26,38H,2,6-7,15H2,1H3,(H2,34,37)/t26-/m0/s1
InChIKeyVVUICZVXEUSHDP-SANMLTNESA-N
MW586.65 g/mol
LogP4.51
Rot. Bonds9

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

2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (PubChem CID 138697815) has the molecular formula C31H27FN4O5S and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
PubChem CID138697815
Molecular FormulaC31H27FN4O5S
Molecular Weight586.65 g/mol
Exact Mass586.17
IUPAC Name2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
SMILESCC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c1=O
InChIInChI=1S/C31H27FN4O5S/c1-2-26(21-5-3-4-19(14-21)17-33)36-27(15-18-6-7-18)35-30(38)28(31(36)39)42(40,41)23-11-8-20(9-12-23)24-13-10-22(32)16-25(24)29(34)37/h3-5,8-14,16,18,26,38H,2,6-7,15H2,1H3,(H2,34,37)/t26-/m0/s1
InChIKeyVVUICZVXEUSHDP-SANMLTNESA-N
XLogP4.51
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
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-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The IUPAC name of 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (CID 138697815) is 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The canonical SMILES for 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is CC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c1=O.
What is the InChIKey of 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The InChIKey is VVUICZVXEUSHDP-SANMLTNESA-N. The full InChI is InChI=1S/C31H27FN4O5S/c1-2-26(21-5-3-4-19(14-21)17-33)36-27(15-18-6-7-18)35-30(38)28(31(36)39)42(40,41)23-11-8-20(9-12-23)24-13-10-22(32)16-25(24)29(34)37/h3-5,8-14,16,18,26,38H,2,6-7,15H2,1H3,(H2,34,37)/t26-/m0/s1.
What are the key properties of 2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
2-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide has a molecular weight of 586.65 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-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is sourced from PubChem (CID 138697815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).