1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide

C17H21F4N7O — CID 146527789

IUPAC1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)CN(N)/C=C/Cc2cc(C(F)(F)F)ccn2)nn1
InChIInChI=1S/C17H21F4N7O/c1-23-16(29)15-11-28(26-25-15)8-5-13(18)10-27(22)7-2-3-14-9-12(4-6-24-14)17(19,20)21/h2,4,6-7,9,11,13H,3,5,8,10,22H2,1H3,(H,23,29)/b7-2+
InChIKeyAECWSFPWBWKZBM-FARCUNLSSA-N
MW415.40 g/mol
LogP1.71
Rot. Bonds9

About 1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 146527789) has the molecular formula C17H21F4N7O and a molecular weight of 415.40 g/mol. Its IUPAC name is 1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
PubChem CID146527789
Molecular FormulaC17H21F4N7O
Molecular Weight415.40 g/mol
Exact Mass415.17
IUPAC Name1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)CN(N)/C=C/Cc2cc(C(F)(F)F)ccn2)nn1
InChIInChI=1S/C17H21F4N7O/c1-23-16(29)15-11-28(26-25-15)8-5-13(18)10-27(22)7-2-3-14-9-12(4-6-24-14)17(19,20)21/h2,4,6-7,9,11,13H,3,5,8,10,22H2,1H3,(H,23,29)/b7-2+
InChIKeyAECWSFPWBWKZBM-FARCUNLSSA-N
XLogP1.71
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
CID 144992847
1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 148990259
methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
CID 118640404
1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide
CID 144992710
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 158710662
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640468
1-[3-fluoro-4-[4-[(2-fluoro-5-hydroxyphenyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118640392
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646559
1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118627415
1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118638823
1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118646439
1-[2-fluoro-4-[2-oxo-4-[(2-oxo-1-pyridinyl)methyl]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622486

Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 146527789) is 1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)CN(N)/C=C/Cc2cc(C(F)(F)F)ccn2)nn1.
What is the InChIKey of 1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The InChIKey is AECWSFPWBWKZBM-FARCUNLSSA-N. The full InChI is InChI=1S/C17H21F4N7O/c1-23-16(29)15-11-28(26-25-15)8-5-13(18)10-27(22)7-2-3-14-9-12(4-6-24-14)17(19,20)21/h2,4,6-7,9,11,13H,3,5,8,10,22H2,1H3,(H,23,29)/b7-2+.
What are the key properties of 1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 146527789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).