N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide

C19H15F3N10O — CID 167447320

IUPACN-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide
SMILES[H]/N=C/c1cc(Nc2ccn(-c3cccc(NC(=O)c4n[nH]c(C(F)(F)F)n4)n3)n2)ccc1N
InChIInChI=1S/C19H15F3N10O/c20-19(21,22)18-28-16(29-30-18)17(33)27-13-2-1-3-15(26-13)32-7-6-14(31-32)25-11-4-5-12(24)10(8-11)9-23/h1-9,23H,24H2,(H,25,31)(H,26,27,33)(H,28,29,30)/b23-9+
InChIKeyCPSAAQGLLYLTEY-NUGSKGIGSA-N
MW456.39 g/mol
LogP2.98
Rot. Bonds6

About N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide

N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 167447320) has the molecular formula C19H15F3N10O and a molecular weight of 456.39 g/mol. Its IUPAC name is N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID167447320
Molecular FormulaC19H15F3N10O
Molecular Weight456.39 g/mol
Exact Mass456.14
IUPAC NameN-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide
SMILES[H]/N=C/c1cc(Nc2ccn(-c3cccc(NC(=O)c4n[nH]c(C(F)(F)F)n4)n3)n2)ccc1N
InChIInChI=1S/C19H15F3N10O/c20-19(21,22)18-28-16(29-30-18)17(33)27-13-2-1-3-15(26-13)32-7-6-14(31-32)25-11-4-5-12(24)10(8-11)9-23/h1-9,23H,24H2,(H,25,31)(H,26,27,33)(H,28,29,30)/b23-9+
InChIKeyCPSAAQGLLYLTEY-NUGSKGIGSA-N
XLogP2.98
TPSA163.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methanimidoyl-N-[6-[3-(3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]but-2-enamide
CID 167446977
N-[6-[3-(4-amino-3-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-azepine-6-carboxamide
CID 167446704
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561384
N-(4-amino-3-methanimidoylphenyl)-4-tert-butylbenzamide
CID 142973995
(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea
CID 167446892
phenyl N-(4-amino-3-methanimidoylphenyl)carbamate
CID 167447123
4-amino-N-(3,4-dichlorophenyl)-3-methanimidoylbenzamide
CID 129089974
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561383
3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid
CID 91425564
(E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide
CID 167446993
(E)-3-amino-N-[6-[(E)-3-amino-3-(4-amino-3-methanimidoylphenyl)iminoprop-1-enyl]-2-pyridinyl]-4,4,4-trifluoro-2-methanimidoylbut-2-enamide
CID 167447138
methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 143557169

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide (CID 167447320) is N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide is [H]/N=C/c1cc(Nc2ccn(-c3cccc(NC(=O)c4n[nH]c(C(F)(F)F)n4)n3)n2)ccc1N.
What is the InChIKey of N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is CPSAAQGLLYLTEY-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H15F3N10O/c20-19(21,22)18-28-16(29-30-18)17(33)27-13-2-1-3-15(26-13)32-7-6-14(31-32)25-11-4-5-12(24)10(8-11)9-23/h1-9,23H,24H2,(H,25,31)(H,26,27,33)(H,28,29,30)/b23-9+.
What are the key properties of N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide?
N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 456.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-amino-3-methanimidoylanilino)pyrazol-1-yl]-2-pyridinyl]-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167447320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).