1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide

C20H24FN9O2 — CID 118640307

IUPAC1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cncc(C4CC4)c3)nn2)nn1
InChIInChI=1S/C20H24FN9O2/c1-22-19(31)17-11-29(27-25-17)5-4-16(21)10-30-12-18(26-28-30)20(32)24-8-13-6-15(9-23-7-13)14-2-3-14/h6-7,9,11-12,14,16H,2-5,8,10H2,1H3,(H,22,31)(H,24,32)
InChIKeyOGOOCLROPRIQNI-UHFFFAOYSA-N
MW441.47 g/mol
LogP0.86
Rot. Bonds10

About 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640307) has the molecular formula C20H24FN9O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
PubChem CID118640307
Molecular FormulaC20H24FN9O2
Molecular Weight441.47 g/mol
Exact Mass441.20
IUPAC Name1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cncc(C4CC4)c3)nn2)nn1
InChIInChI=1S/C20H24FN9O2/c1-22-19(31)17-11-29(27-25-17)5-4-16(21)10-30-12-18(26-28-30)20(32)24-8-13-6-15(9-23-7-13)14-2-3-14/h6-7,9,11-12,14,16H,2-5,8,10H2,1H3,(H,22,31)(H,24,32)
InChIKeyOGOOCLROPRIQNI-UHFFFAOYSA-N
XLogP0.86
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide with MolForge

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Related Compounds

1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 6483911
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 644529
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 645167
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 647546
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 649335
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 650396
2-[4-[(dimethylamino)methyl]triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 155514364
N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]-2-(triazol-1-yl)benzamide
CID 155527058
N-benzyl-1-[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 155550005
N-[[3-(trifluoromethyl)phenyl]methyl]-1-[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 155565966
US10344025, Example 475
CID 118627178
US10344025, Example 129
CID 118640291

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 118640307) is 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cncc(C4CC4)c3)nn2)nn1.
What is the InChIKey of 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The InChIKey is OGOOCLROPRIQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN9O2/c1-22-19(31)17-11-29(27-25-17)5-4-16(21)10-30-12-18(26-28-30)20(32)24-8-13-6-15(9-23-7-13)14-2-3-14/h6-7,9,11-12,14,16H,2-5,8,10H2,1H3,(H,22,31)(H,24,32).
What are the key properties of 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 0.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-cyclopropyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).