2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid

C44H36ClF3N4O5 — CID 159286301

IUPAC2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
SMILESCOc1cccc(-c2ncc(Nc3ccc(C4CC4)cc3C(=O)O)cc2C(F)(F)F)c1.O=C(O)c1cc(C2CC2)ccc1Nc1ccc(-c2ccccc2Cl)nc1
InChIInChI=1S/C23H19F3N2O3.C21H17ClN2O2/c1-31-17-4-2-3-15(9-17)21-19(23(24,25)26)11-16(12-27-21)28-20-8-7-14(13-5-6-13)10-18(20)22(29)30;22-18-4-2-1-3-16(18)19-10-8-15(12-23-19)24-20-9-7-14(13-5-6-13)11-17(20)21(25)26/h2-4,7-13,28H,5-6H2,1H3,(H,29,30);1-4,7-13,24H,5-6H2,(H,25,26)
InChIKeyKZOBBLLOJOQUHU-UHFFFAOYSA-N
MW793.24 g/mol
LogP11.82
Rot. Bonds11

About 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid

2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 159286301) has the molecular formula C44H36ClF3N4O5 and a molecular weight of 793.24 g/mol. Its IUPAC name is 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
PubChem CID159286301
Molecular FormulaC44H36ClF3N4O5
Molecular Weight793.24 g/mol
Exact Mass792.23
IUPAC Name2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
SMILESCOc1cccc(-c2ncc(Nc3ccc(C4CC4)cc3C(=O)O)cc2C(F)(F)F)c1.O=C(O)c1cc(C2CC2)ccc1Nc1ccc(-c2ccccc2Cl)nc1
InChIInChI=1S/C23H19F3N2O3.C21H17ClN2O2/c1-31-17-4-2-3-15(9-17)21-19(23(24,25)26)11-16(12-27-21)28-20-8-7-14(13-5-6-13)10-18(20)22(29)30;22-18-4-2-1-3-16(18)19-10-8-15(12-23-19)24-20-9-7-14(13-5-6-13)11-17(20)21(25)26/h2-4,7-13,28H,5-6H2,1H3,(H,29,30);1-4,7-13,24H,5-6H2,(H,25,26)
InChIKeyKZOBBLLOJOQUHU-UHFFFAOYSA-N
XLogP11.82
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.24
LogP ≤ 511.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
CID 57479002
benzoic acid;5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate
CID 162189350
2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate
CID 158373022
4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
CID 143761378
2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847512
2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 142788108
5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid
CID 162119993
ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 159575166
2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid
CID 87383887
5-cyclopropyl-2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
CID 24988290
2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
CID 58415896
methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate
CID 56967047

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid (CID 159286301) is 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid is COc1cccc(-c2ncc(Nc3ccc(C4CC4)cc3C(=O)O)cc2C(F)(F)F)c1.O=C(O)c1cc(C2CC2)ccc1Nc1ccc(-c2ccccc2Cl)nc1.
What is the InChIKey of 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is KZOBBLLOJOQUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3.C21H17ClN2O2/c1-31-17-4-2-3-15(9-17)21-19(23(24,25)26)11-16(12-27-21)28-20-8-7-14(13-5-6-13)10-18(20)22(29)30;22-18-4-2-1-3-16(18)19-10-8-15(12-23-19)24-20-9-7-14(13-5-6-13)11-17(20)21(25)26/h2-4,7-13,28H,5-6H2,1H3,(H,29,30);1-4,7-13,24H,5-6H2,(H,25,26).
What are the key properties of 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 793.24 g/mol, XLogP of 11.82, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 159286301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).