2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid

C55H40F6N8O6 — CID 160897056

IUPAC2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3ccncc3F)nc2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3ccccc3F)nc2)c(C(=O)O)c1.O=C(O)c1cc(F)ccc1Nc1ccc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C19H12F4N2O2.2C18H14FN3O2/c20-11-5-7-17(14(9-11)18(26)27)25-12-6-8-16(24-10-12)13-3-1-2-4-15(13)19(21,22)23;1-11-2-4-17(14(8-11)18(23)24)22-12-3-5-16(21-9-12)13-6-7-20-10-15(13)19;1-11-6-7-16(14(8-11)18(23)24)22-12-9-20-17(21-10-12)13-4-2-3-5-15(13)19/h1-10,25H,(H,26,27);2*2-10,22H,1H3,(H,23,24)
InChIKeySPABIJFAJCRLNS-UHFFFAOYSA-N
MW1022.96 g/mol
LogP13.41
Rot. Bonds12

About 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid

2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid (PubChem CID 160897056) has the molecular formula C55H40F6N8O6 and a molecular weight of 1022.96 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
PubChem CID160897056
Molecular FormulaC55H40F6N8O6
Molecular Weight1022.96 g/mol
Exact Mass1022.30
IUPAC Name2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3ccncc3F)nc2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3ccccc3F)nc2)c(C(=O)O)c1.O=C(O)c1cc(F)ccc1Nc1ccc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C19H12F4N2O2.2C18H14FN3O2/c20-11-5-7-17(14(9-11)18(26)27)25-12-6-8-16(24-10-12)13-3-1-2-4-15(13)19(21,22)23;1-11-2-4-17(14(8-11)18(23)24)22-12-3-5-16(21-9-12)13-6-7-20-10-15(13)19;1-11-6-7-16(14(8-11)18(23)24)22-12-9-20-17(21-10-12)13-4-2-3-5-15(13)19/h1-10,25H,(H,26,27);2*2-10,22H,1H3,(H,23,24)
InChIKeySPABIJFAJCRLNS-UHFFFAOYSA-N
XLogP13.41
TPSA212.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001022.96
LogP ≤ 513.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-N-(5-(hydroxymethyl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 91933895
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
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
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;4-phenyl-2-pyrimidin-2-ylpyrimidine-5-carboxylic acid
CID 21712354
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;4-phenyl-2-pyridin-4-ylpyrimidine-5-carboxylic acid
CID 21712418
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;4-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid
CID 21712458
5-Methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 25188387
5-Cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
CID 46847425
2-Amino-2-(hydroxymethyl)propane-1,3-diol;5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 46909500

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid (CID 160897056) is 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid is Cc1ccc(Nc2ccc(-c3ccncc3F)nc2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3ccccc3F)nc2)c(C(=O)O)c1.O=C(O)c1cc(F)ccc1Nc1ccc(-c2ccccc2C(F)(F)F)nc1.
What is the InChIKey of 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The InChIKey is SPABIJFAJCRLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N2O2.2C18H14FN3O2/c20-11-5-7-17(14(9-11)18(26)27)25-12-6-8-16(24-10-12)13-3-1-2-4-15(13)19(21,22)23;1-11-2-4-17(14(8-11)18(23)24)22-12-3-5-16(21-9-12)13-6-7-20-10-15(13)19;1-11-6-7-16(14(8-11)18(23)24)22-12-9-20-17(21-10-12)13-4-2-3-5-15(13)19/h1-10,25H,(H,26,27);2*2-10,22H,1H3,(H,23,24).
What are the key properties of 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid has a molecular weight of 1022.96 g/mol, XLogP of 13.41, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 160897056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).