4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid

C23H19F3N6O2 — CID 118271337

IUPAC4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn([C@@H](C)c3ccc(C(=O)O)cc3)nn2)c1
InChIInChI=1S/C23H19F3N6O2/c1-13-9-18(28-21(10-13)29-20-11-17(7-8-27-20)23(24,25)26)19-12-32(31-30-19)14(2)15-3-5-16(6-4-15)22(33)34/h3-12,14H,1-2H3,(H,33,34)(H,27,28,29)/t14-/m0/s1
InChIKeyHCJNMEUDXXMPTB-AWEZNQCLSA-N
MW468.44 g/mol
LogP5.11
Rot. Bonds6

About 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid

4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid (PubChem CID 118271337) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid
PubChem CID118271337
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn([C@@H](C)c3ccc(C(=O)O)cc3)nn2)c1
InChIInChI=1S/C23H19F3N6O2/c1-13-9-18(28-21(10-13)29-20-11-17(7-8-27-20)23(24,25)26)19-12-32(31-30-19)14(2)15-3-5-16(6-4-15)22(33)34/h3-12,14H,1-2H3,(H,33,34)(H,27,28,29)/t14-/m0/s1
InChIKeyHCJNMEUDXXMPTB-AWEZNQCLSA-N
XLogP5.11
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid with MolForge

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Related Compounds

3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
Ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
CID 134131920
4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
4-[6-(Cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 44573514
5-[3-(Trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326157
4-(3-(Cyclohexylmethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-5-yl)benzoic acid
CID 57403086
4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
3-Fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978640

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid (CID 118271337) is 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn([C@@H](C)c3ccc(C(=O)O)cc3)nn2)c1.
What is the InChIKey of 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid?
The InChIKey is HCJNMEUDXXMPTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-13-9-18(28-21(10-13)29-20-11-17(7-8-27-20)23(24,25)26)19-12-32(31-30-19)14(2)15-3-5-16(6-4-15)22(33)34/h3-12,14H,1-2H3,(H,33,34)(H,27,28,29)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid?
4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid has a molecular weight of 468.44 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 118271337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).