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

C28H23ClFN5O4 — CID 158696050

IUPAC4-[3-[4-(5-chloro-2-cyanophenyl)-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(Cl)ccc1C#N
InChIInChI=1S/C28H23ClFN5O4/c1-34-8-7-19(33-34)12-24(25(36)10-16-3-6-20(28(32)38)23(30)9-16)35-15-26(39-2)22(13-27(35)37)21-11-18(29)5-4-17(21)14-31/h3-9,11,13,15,24H,10,12H2,1-2H3,(H2,32,38)
InChIKeyIGYNVLSMGRMWNK-UHFFFAOYSA-N
MW547.97 g/mol
LogP3.62
Rot. Bonds9

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

4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide (PubChem CID 158696050) has the molecular formula C28H23ClFN5O4 and a molecular weight of 547.97 g/mol. Its IUPAC name is 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
PubChem CID158696050
Molecular FormulaC28H23ClFN5O4
Molecular Weight547.97 g/mol
Exact Mass547.14
IUPAC Name4-[3-[4-(5-chloro-2-cyanophenyl)-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(Cl)ccc1C#N
InChIInChI=1S/C28H23ClFN5O4/c1-34-8-7-19(33-34)12-24(25(36)10-16-3-6-20(28(32)38)23(30)9-16)35-15-26(39-2)22(13-27(35)37)21-11-18(29)5-4-17(21)14-31/h3-9,11,13,15,24H,10,12H2,1-2H3,(H2,32,38)
InChIKeyIGYNVLSMGRMWNK-UHFFFAOYSA-N
XLogP3.62
TPSA133.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.97
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide (CID 158696050) is 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-[4-(5-chloro-2-cyanophenyl)-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(Cl)ccc1C#N.
What is the InChIKey of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?
The InChIKey is IGYNVLSMGRMWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O4/c1-34-8-7-19(33-34)12-24(25(36)10-16-3-6-20(28(32)38)23(30)9-16)35-15-26(39-2)22(13-27(35)37)21-11-18(29)5-4-17(21)14-31/h3-9,11,13,15,24H,10,12H2,1-2H3,(H2,32,38).
What are the key properties of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide has a molecular weight of 547.97 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide is sourced from PubChem (CID 158696050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).