N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide

C29H32FN9O2 — CID 118640291

IUPACN-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(C2CC2)c1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C4CC4)ccn3)nn2)nn1
InChIInChI=1S/C29H32FN9O2/c30-24(16-39-18-27(35-37-39)29(41)33-15-25-13-23(8-10-31-25)21-6-7-21)9-11-38-17-26(34-36-38)28(40)32-14-19-2-1-3-22(12-19)20-4-5-20/h1-3,8,10,12-13,17-18,20-21,24H,4-7,9,11,14-16H2,(H,32,40)(H,33,41)
InChIKeyGRCVSWZCGDWBFZ-UHFFFAOYSA-N
MW557.63 g/mol
LogP3.31
Rot. Bonds13

About N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide

N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide (PubChem CID 118640291) has the molecular formula C29H32FN9O2 and a molecular weight of 557.63 g/mol. Its IUPAC name is N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
PubChem CID118640291
Molecular FormulaC29H32FN9O2
Molecular Weight557.63 g/mol
Exact Mass557.27
IUPAC NameN-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(C2CC2)c1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C4CC4)ccn3)nn2)nn1
InChIInChI=1S/C29H32FN9O2/c30-24(16-39-18-27(35-37-39)29(41)33-15-25-13-23(8-10-31-25)21-6-7-21)9-11-38-17-26(34-36-38)28(40)32-14-19-2-1-3-22(12-19)20-4-5-20/h1-3,8,10,12-13,17-18,20-21,24H,4-7,9,11,14-16H2,(H,32,40)(H,33,41)
InChIKeyGRCVSWZCGDWBFZ-UHFFFAOYSA-N
XLogP3.31
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
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 159
CID 118640299
US10344025, Example 164
CID 118640307
US10344025, Example 131
CID 118640331

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide?
The IUPAC name of N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide (CID 118640291) is N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide is O=C(NCc1cccc(C2CC2)c1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C4CC4)ccn3)nn2)nn1.
What is the InChIKey of N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide?
The InChIKey is GRCVSWZCGDWBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O2/c30-24(16-39-18-27(35-37-39)29(41)33-15-25-13-23(8-10-31-25)21-6-7-21)9-11-38-17-26(34-36-38)28(40)32-14-19-2-1-3-22(12-19)20-4-5-20/h1-3,8,10,12-13,17-18,20-21,24H,4-7,9,11,14-16H2,(H,32,40)(H,33,41).
What are the key properties of N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide?
N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 3.31, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylphenyl)methyl]-1-[4-[4-[(4-cyclopropyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide is sourced from PubChem (CID 118640291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).