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

C31H26F2N4O5S — CID 138697958

IUPAC2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
SMILESCC[C@@H](c1cc(F)cc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c1=O
InChIInChI=1S/C31H26F2N4O5S/c1-2-26(20-11-18(16-34)12-22(33)14-20)37-27(13-17-3-4-17)36-30(39)28(31(37)40)43(41,42)23-8-5-19(6-9-23)24-10-7-21(32)15-25(24)29(35)38/h5-12,14-15,17,26,39H,2-4,13H2,1H3,(H2,35,38)/t26-/m0/s1
InChIKeyUWYTXSNERGKYDH-SANMLTNESA-N
MW604.64 g/mol
LogP4.65
Rot. Bonds9

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

2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (PubChem CID 138697958) has the molecular formula C31H26F2N4O5S and a molecular weight of 604.64 g/mol. Its IUPAC name is 2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
PubChem CID138697958
Molecular FormulaC31H26F2N4O5S
Molecular Weight604.64 g/mol
Exact Mass604.16
IUPAC Name2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide
SMILESCC[C@@H](c1cc(F)cc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3C(N)=O)cc2)c1=O
InChIInChI=1S/C31H26F2N4O5S/c1-2-26(20-11-18(16-34)12-22(33)14-20)37-27(13-17-3-4-17)36-30(39)28(31(37)40)43(41,42)23-8-5-19(6-9-23)24-10-7-21(32)15-25(24)29(35)38/h5-12,14-15,17,26,39H,2-4,13H2,1H3,(H2,35,38)/t26-/m0/s1
InChIKeyUWYTXSNERGKYDH-SANMLTNESA-N
XLogP4.65
TPSA156.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.64
LogP ≤ 54.65
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-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The IUPAC name of 2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide (CID 138697958) is 2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The canonical SMILES for 2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is CC[C@@H](c1cc(F)cc(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-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
The InChIKey is UWYTXSNERGKYDH-SANMLTNESA-N. The full InChI is InChI=1S/C31H26F2N4O5S/c1-2-26(20-11-18(16-34)12-22(33)14-20)37-27(13-17-3-4-17)36-30(39)28(31(37)40)43(41,42)23-8-5-19(6-9-23)24-10-7-21(32)15-25(24)29(35)38/h5-12,14-15,17,26,39H,2-4,13H2,1H3,(H2,35,38)/t26-/m0/s1.
What are the key properties of 2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide?
2-[4-[1-[(1S)-1-(3-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide has a molecular weight of 604.64 g/mol, XLogP of 4.65, 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-cyano-5-fluorophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-5-fluorobenzamide is sourced from PubChem (CID 138697958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).