1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid

C22H21ClF3N7O3 — CID 169052513

IUPAC1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid
SMILESC[C@H]1CN(c2ccc(-n3cc(C(=O)O)nn3)cc2NC(=O)c2cnc(Cl)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C22H21ClF3N7O3/c1-12-10-32(6-5-31(12)2)18-4-3-13(33-11-17(21(35)36)29-30-33)7-16(18)28-20(34)14-9-27-19(23)8-15(14)22(24,25)26/h3-4,7-9,11-12H,5-6,10H2,1-2H3,(H,28,34)(H,35,36)/t12-/m0/s1
InChIKeyADXRGMLDMIGPET-LBPRGKRZSA-N
MW523.90 g/mol
LogP3.43
Rot. Bonds5

About 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid

1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid (PubChem CID 169052513) has the molecular formula C22H21ClF3N7O3 and a molecular weight of 523.90 g/mol. Its IUPAC name is 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid
PubChem CID169052513
Molecular FormulaC22H21ClF3N7O3
Molecular Weight523.90 g/mol
Exact Mass523.13
IUPAC Name1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid
SMILESC[C@H]1CN(c2ccc(-n3cc(C(=O)O)nn3)cc2NC(=O)c2cnc(Cl)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C22H21ClF3N7O3/c1-12-10-32(6-5-31(12)2)18-4-3-13(33-11-17(21(35)36)29-30-33)7-16(18)28-20(34)14-9-27-19(23)8-15(14)22(24,25)26/h3-4,7-9,11-12H,5-6,10H2,1-2H3,(H,28,34)(H,35,36)/t12-/m0/s1
InChIKeyADXRGMLDMIGPET-LBPRGKRZSA-N
XLogP3.43
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.90
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 169052386
6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 168679407
2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 169052432
(3-ethoxy-2-methyl-3-oxopropyl) 1-[4-(4-methylpiperazin-1-yl)-3-[[6-methyl-4-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]triazole-4-carboxylate
CID 169052308
1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 169052086
N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 168679414
6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 168679416
5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
CID 169052495
3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide
CID 169052531
(1-methylcyclohexyl)methyl 1-[3-[(6-fluoro-4-propan-2-ylpyridine-3-carbonyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
CID 169052357
N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 169188957
N-[5-[6-(dimethylamino)-3-pyridinyl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137376924

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid (CID 169052513) is 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid is C[C@H]1CN(c2ccc(-n3cc(C(=O)O)nn3)cc2NC(=O)c2cnc(Cl)cc2C(F)(F)F)CCN1C.
What is the InChIKey of 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid?
The InChIKey is ADXRGMLDMIGPET-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21ClF3N7O3/c1-12-10-32(6-5-31(12)2)18-4-3-13(33-11-17(21(35)36)29-30-33)7-16(18)28-20(34)14-9-27-19(23)8-15(14)22(24,25)26/h3-4,7-9,11-12H,5-6,10H2,1-2H3,(H,28,34)(H,35,36)/t12-/m0/s1.
What are the key properties of 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid?
1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid has a molecular weight of 523.90 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 169052513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).