1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid

C23H17Cl3FNO3 — CID 169258449

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1c(C2CC2)c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n1Cc1ccc(Cl)cc1F
InChIInChI=1S/C23H17Cl3FNO3/c1-11-19(12-2-3-12)20(13-5-7-16(25)17(26)8-13)21(23(30)31)22(29)28(11)10-14-4-6-15(24)9-18(14)27/h4-9,12H,2-3,10H2,1H3,(H,30,31)
InChIKeyODGPNEWBRMCRNC-UHFFFAOYSA-N
MW480.75 g/mol
LogP6.55
Rot. Bonds5

About 1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid

1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 169258449) has the molecular formula C23H17Cl3FNO3 and a molecular weight of 480.75 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID169258449
Molecular FormulaC23H17Cl3FNO3
Molecular Weight480.75 g/mol
Exact Mass479.03
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1c(C2CC2)c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n1Cc1ccc(Cl)cc1F
InChIInChI=1S/C23H17Cl3FNO3/c1-11-19(12-2-3-12)20(13-5-7-16(25)17(26)8-13)21(23(30)31)22(29)28(11)10-14-4-6-15(24)9-18(14)27/h4-9,12H,2-3,10H2,1H3,(H,30,31)
InChIKeyODGPNEWBRMCRNC-UHFFFAOYSA-N
XLogP6.55
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.75
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid (CID 169258449) is 1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid is Cc1c(C2CC2)c(-c2ccc(Cl)c(Cl)c2)c(C(=O)O)c(=O)n1Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is ODGPNEWBRMCRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3FNO3/c1-11-19(12-2-3-12)20(13-5-7-16(25)17(26)8-13)21(23(30)31)22(29)28(11)10-14-4-6-15(24)9-18(14)27/h4-9,12H,2-3,10H2,1H3,(H,30,31).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 480.75 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-4-(3,4-dichlorophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 169258449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).