1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide

C21H22FN9O2 — CID 118640570

IUPAC1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cnc4ccccc4c3)nn2)nn1
InChIInChI=1S/C21H22FN9O2/c1-23-20(32)18-12-30(28-26-18)7-6-16(22)11-31-13-19(27-29-31)21(33)25-10-14-8-15-4-2-3-5-17(15)24-9-14/h2-5,8-9,12-13,16H,6-7,10-11H2,1H3,(H,23,32)(H,25,33)
InChIKeyJBZIESFTCYLBGP-UHFFFAOYSA-N
MW451.47 g/mol
LogP1.14
Rot. Bonds9

About 1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide

1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640570) has the molecular formula C21H22FN9O2 and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640570
Molecular FormulaC21H22FN9O2
Molecular Weight451.47 g/mol
Exact Mass451.19
IUPAC Name1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cnc4ccccc4c3)nn2)nn1
InChIInChI=1S/C21H22FN9O2/c1-23-20(32)18-12-30(28-26-18)7-6-16(22)11-31-13-19(27-29-31)21(33)25-10-14-8-15-4-2-3-5-17(15)24-9-14/h2-5,8-9,12-13,16H,6-7,10-11H2,1H3,(H,23,32)(H,25,33)
InChIKeyJBZIESFTCYLBGP-UHFFFAOYSA-N
XLogP1.14
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.14
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
5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
CID 44512934
N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389883
N-(2-amino-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
CID 129103576
N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1-((7-methylquinolin-3-yl)methyl)-1H-1,2,3-triazole-4-carboxamide
CID 58081222
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(1,2,3-trimethylindol-5-yl)methyl]triazole-4-carboxamide
CID 58081259
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
1-methyl-4-(pyridin-4-ylmethylamino)-N-(quinolin-3-yl)-1H-pyrazole-5-carboxamide
CID 44439479

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640570) is 1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cnc4ccccc4c3)nn2)nn1.
What is the InChIKey of 1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is JBZIESFTCYLBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN9O2/c1-23-20(32)18-12-30(28-26-18)7-6-16(22)11-31-13-19(27-29-31)21(33)25-10-14-8-15-4-2-3-5-17(15)24-9-14/h2-5,8-9,12-13,16H,6-7,10-11H2,1H3,(H,23,32)(H,25,33).
What are the key properties of 1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(quinolin-3-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).