2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid

C40H31ClF3N5O4 — CID 158715380

IUPAC2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccccc3)c(C(F)(F)F)c2)c(C(=O)O)c1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(Cl)c2)nc1
InChIInChI=1S/C20H16ClN3O2.C20H15F3N2O2/c21-15-3-1-2-14(8-15)19-22-10-16(11-23-19)24-18-7-6-13(12-4-5-12)9-17(18)20(25)26;1-12-7-8-17(15(9-12)19(26)27)25-14-10-16(20(21,22)23)18(24-11-14)13-5-3-2-4-6-13/h1-3,6-12,24H,4-5H2,(H,25,26);2-11,25H,1H3,(H,26,27)
InChIKeyIJFYQWYAVKSRNQ-UHFFFAOYSA-N
MW738.17 g/mol
LogP10.63
Rot. Bonds9

About 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid

2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 158715380) has the molecular formula C40H31ClF3N5O4 and a molecular weight of 738.17 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
PubChem CID158715380
Molecular FormulaC40H31ClF3N5O4
Molecular Weight738.17 g/mol
Exact Mass737.20
IUPAC Name2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccccc3)c(C(F)(F)F)c2)c(C(=O)O)c1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(Cl)c2)nc1
InChIInChI=1S/C20H16ClN3O2.C20H15F3N2O2/c21-15-3-1-2-14(8-15)19-22-10-16(11-23-19)24-18-7-6-13(12-4-5-12)9-17(18)20(25)26;1-12-7-8-17(15(9-12)19(26)27)25-14-10-16(20(21,22)23)18(24-11-14)13-5-3-2-4-6-13/h1-3,6-12,24H,4-5H2,(H,25,26);2-11,25H,1H3,(H,26,27)
InChIKeyIJFYQWYAVKSRNQ-UHFFFAOYSA-N
XLogP10.63
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.17
LogP ≤ 510.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-Cyclopropyl-2-[(2-phenylpyrimidin-5-yl)amino]benzoic acid
CID 25186171
5-Cyclopropyl-2-(2-(2-cyclopropylphenyl)pyrimidin-5-ylamino)benzoic acid
CID 25186719
5-Cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 46909501
5-Cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid
CID 56966984
2-(2-(2-Chlorophenyl)pyrimidin-5-ylamino)-5-cyclopropylbenzoic acid
CID 56968470
2-[[2-(2-Chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid
CID 56968471
5-Cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid
CID 57479011
5-Cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
CID 57479012
5-Cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 67395094
US9969726, Example 78
CID 118586644
2-[[2-(5-Chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid
CID 25188386
5-Methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 25188387

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid (CID 158715380) is 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid is Cc1ccc(Nc2cnc(-c3ccccc3)c(C(F)(F)F)c2)c(C(=O)O)c1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(Cl)c2)nc1.
What is the InChIKey of 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is IJFYQWYAVKSRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2.C20H15F3N2O2/c21-15-3-1-2-14(8-15)19-22-10-16(11-23-19)24-18-7-6-13(12-4-5-12)9-17(18)20(25)26;1-12-7-8-17(15(9-12)19(26)27)25-14-10-16(20(21,22)23)18(24-11-14)13-5-3-2-4-6-13/h1-3,6-12,24H,4-5H2,(H,25,26);2-11,25H,1H3,(H,26,27).
What are the key properties of 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 738.17 g/mol, XLogP of 10.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;5-methyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 158715380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).