4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid

C25H20ClF3N2O3 — CID 134261979

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)cn2)cc1
InChIInChI=1S/C25H20ClF3N2O3/c26-19-9-8-17(23(28)29)21(22(19)27)15-5-10-20(30-12-15)18(11-13-1-2-13)24(32)31-16-6-3-14(4-7-16)25(33)34/h3-10,12-13,18,23H,1-2,11H2,(H,31,32)(H,33,34)
InChIKeyYPMYMPZHNVUYDT-UHFFFAOYSA-N
MW488.89 g/mol
LogP6.70
Rot. Bonds8

About 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 134261979) has the molecular formula C25H20ClF3N2O3 and a molecular weight of 488.89 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid
PubChem CID134261979
Molecular FormulaC25H20ClF3N2O3
Molecular Weight488.89 g/mol
Exact Mass488.11
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)cn2)cc1
InChIInChI=1S/C25H20ClF3N2O3/c26-19-9-8-17(23(28)29)21(22(19)27)15-5-10-20(30-12-15)18(11-13-1-2-13)24(32)31-16-6-3-14(4-7-16)25(33)34/h3-10,12-13,18,23H,1-2,11H2,(H,31,32)(H,33,34)
InChIKeyYPMYMPZHNVUYDT-UHFFFAOYSA-N
XLogP6.70
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid
CID 134261941
4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
CID 134261995
4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid
CID 140845323
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid
CID 134261971
4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 134261902
4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane
CID 144970083
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid
CID 134261966
4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid
CID 134261968
4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid
CID 140845329
4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid
CID 134261991
3-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-1-[4-(1-hydroxyethenyl)phenyl]butan-2-one
CID 158362548
ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate
CID 130202659

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 134261979) is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)cn2)cc1.
What is the InChIKey of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is YPMYMPZHNVUYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O3/c26-19-9-8-17(23(28)29)21(22(19)27)15-5-10-20(30-12-15)18(11-13-1-2-13)24(32)31-16-6-3-14(4-7-16)25(33)34/h3-10,12-13,18,23H,1-2,11H2,(H,31,32)(H,33,34).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 488.89 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 134261979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).