4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide

C29H26FN5O4 — CID 148772614

IUPAC4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(C)ccc1C#N
InChIInChI=1S/C29H26FN5O4/c1-17-4-6-19(15-31)22(10-17)23-14-28(37)35(16-27(23)39-3)25(13-20-8-9-34(2)33-20)26(36)12-18-5-7-21(29(32)38)24(30)11-18/h4-11,14,16,25H,12-13H2,1-3H3,(H2,32,38)
InChIKeyOIRXUYJYPDYBJG-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.27
Rot. Bonds9

About 4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide

4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide (PubChem CID 148772614) has the molecular formula C29H26FN5O4 and a molecular weight of 527.56 g/mol. Its IUPAC name is 4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
PubChem CID148772614
Molecular FormulaC29H26FN5O4
Molecular Weight527.56 g/mol
Exact Mass527.20
IUPAC Name4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(C)ccc1C#N
InChIInChI=1S/C29H26FN5O4/c1-17-4-6-19(15-31)22(10-17)23-14-28(37)35(16-27(23)39-3)25(13-20-8-9-34(2)33-20)26(36)12-18-5-7-21(29(32)38)24(30)11-18/h4-11,14,16,25H,12-13H2,1-3H3,(H2,32,38)
InChIKeyOIRXUYJYPDYBJG-UHFFFAOYSA-N
XLogP3.27
TPSA133.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide (CID 148772614) is 4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide is COc1cn(C(Cc2ccn(C)n2)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(C)ccc1C#N.
What is the InChIKey of 4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?
The InChIKey is OIRXUYJYPDYBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4/c1-17-4-6-19(15-31)22(10-17)23-14-28(37)35(16-27(23)39-3)25(13-20-8-9-34(2)33-20)26(36)12-18-5-7-21(29(32)38)24(30)11-18/h4-11,14,16,25H,12-13H2,1-3H3,(H2,32,38).
What are the key properties of 4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?
4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide has a molecular weight of 527.56 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide is sourced from PubChem (CID 148772614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).