5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid

C29H21ClF2N2O4 — CID 159378716

IUPAC5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(-c2cc(F)c(F)cc2C(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C29H21ClF2N2O4/c30-20-9-4-17(5-10-20)18-6-11-21(12-7-18)34-29(38)23-15-25(32)24(31)14-22(23)19-8-13-26(33-16-19)27(35)2-1-3-28(36)37/h4-16H,1-3H2,(H,34,38)(H,36,37)
InChIKeyLKQHGWJONVFSDT-UHFFFAOYSA-N
MW534.95 g/mol
LogP7.04
Rot. Bonds9

About 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid

5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid (PubChem CID 159378716) has the molecular formula C29H21ClF2N2O4 and a molecular weight of 534.95 g/mol. Its IUPAC name is 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid
PubChem CID159378716
Molecular FormulaC29H21ClF2N2O4
Molecular Weight534.95 g/mol
Exact Mass534.12
IUPAC Name5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccc(-c2cc(F)c(F)cc2C(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C29H21ClF2N2O4/c30-20-9-4-17(5-10-20)18-6-11-21(12-7-18)34-29(38)23-15-25(32)24(31)14-22(23)19-8-13-26(33-16-19)27(35)2-1-3-28(36)37/h4-16H,1-3H2,(H,34,38)(H,36,37)
InChIKeyLKQHGWJONVFSDT-UHFFFAOYSA-N
XLogP7.04
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 157274940
5-[5-[2-[[3-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 153004619
4-[4-[(2,5-dichlorobenzoyl)amino]phenyl]butanoic acid
CID 21037055
5-(butylamino)-N-(4-chlorophenyl)pyridine-2-carboxamide
CID 109180928
N-(3,4-difluorophenyl)-5-(prop-2-enylamino)pyridine-2-carboxamide
CID 109180618
5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 148724152
3-[4-[(5-fluoropyridine-2-carbonyl)amino]phenyl]propanoic acid
CID 104638373
3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 123437557
5-chloro-N-[4-fluoro-3-(hydroxymethyl)phenyl]pyridine-2-carboxamide
CID 90238140
4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid
CID 153093605
5-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 109200977
N-(4-chlorophenyl)-2,3-difluoropyridine-4-carboxamide
CID 105380159

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid?
The IUPAC name of 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid (CID 159378716) is 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid is O=C(O)CCCC(=O)c1ccc(-c2cc(F)c(F)cc2C(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid?
The InChIKey is LKQHGWJONVFSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF2N2O4/c30-20-9-4-17(5-10-20)18-6-11-21(12-7-18)34-29(38)23-15-25(32)24(31)14-22(23)19-8-13-26(33-16-19)27(35)2-1-3-28(36)37/h4-16H,1-3H2,(H,34,38)(H,36,37).
What are the key properties of 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid?
5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid has a molecular weight of 534.95 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[[4-(4-chlorophenyl)phenyl]carbamoyl]-4,5-difluorophenyl]-2-pyridinyl]-5-oxopentanoic acid is sourced from PubChem (CID 159378716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).