N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid

C36H35N13O3 — CID 158957439

IUPACN-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid
SMILESNc1nccc2c1C(NC(=O)c1cn(Cc3ccc(Cn4cccn4)cc3)nn1)CC2.O=C(O)c1cn(Cc2ccc(Cn3cccn3)cc2)nn1
InChIInChI=1S/C22H22N8O.C14H13N5O2/c23-21-20-17(8-10-24-21)6-7-18(20)26-22(31)19-14-30(28-27-19)13-16-4-2-15(3-5-16)12-29-11-1-9-25-29;20-14(21)13-10-19(17-16-13)9-12-4-2-11(3-5-12)8-18-7-1-6-15-18/h1-5,8-11,14,18H,6-7,12-13H2,(H2,23,24)(H,26,31);1-7,10H,8-9H2,(H,20,21)
InChIKeyJMELRRPPPMLBOH-UHFFFAOYSA-N
MW697.76 g/mol
LogP3.24
Rot. Bonds11

About N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid

N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 158957439) has the molecular formula C36H35N13O3 and a molecular weight of 697.76 g/mol. Its IUPAC name is N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound NameN-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid
PubChem CID158957439
Molecular FormulaC36H35N13O3
Molecular Weight697.76 g/mol
Exact Mass697.30
IUPAC NameN-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid
SMILESNc1nccc2c1C(NC(=O)c1cn(Cc3ccc(Cn4cccn4)cc3)nn1)CC2.O=C(O)c1cn(Cc2ccc(Cn3cccn3)cc2)nn1
InChIInChI=1S/C22H22N8O.C14H13N5O2/c23-21-20-17(8-10-24-21)6-7-18(20)26-22(31)19-14-30(28-27-19)13-16-4-2-15(3-5-16)12-29-11-1-9-25-29;20-14(21)13-10-19(17-16-13)9-12-4-2-11(3-5-12)8-18-7-1-6-15-18/h1-5,8-11,14,18H,6-7,12-13H2,(H2,23,24)(H,26,31);1-7,10H,8-9H2,(H,20,21)
InChIKeyJMELRRPPPMLBOH-UHFFFAOYSA-N
XLogP3.24
TPSA202.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.76
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

US10399961, Example 2
CID 129103579
US10399961, Example 4
CID 129103633
1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid
CID 71063956
1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid
CID 71063957
N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxamide;ethane;1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid
CID 145301646
N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 157150230
3-[[4-[[4-[2-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetyl]triazol-1-yl]methyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-2-one;1-[[4-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid
CID 157450440
lithium;N-[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]-1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxamide;1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 157488160
N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl)-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;6,7-dihydro-5H-cyclopenta[c]pyridine-1,5-diamine;hydrochloride
CID 157787926
6-[(Decylamino)methyl]isoquinolin-1-amine;1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid
CID 158369212
N-(1-amino-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl)-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid;3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-1,5-diamine
CID 158390765
1-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]triazole-4-carboxamide;1-phenyltriazole-4-carboxylic acid;(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-amine
CID 158777845

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid?
The IUPAC name of N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid (CID 158957439) is N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid is Nc1nccc2c1C(NC(=O)c1cn(Cc3ccc(Cn4cccn4)cc3)nn1)CC2.O=C(O)c1cn(Cc2ccc(Cn3cccn3)cc2)nn1.
What is the InChIKey of N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid?
The InChIKey is JMELRRPPPMLBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O.C14H13N5O2/c23-21-20-17(8-10-24-21)6-7-18(20)26-22(31)19-14-30(28-27-19)13-16-4-2-15(3-5-16)12-29-11-1-9-25-29;20-14(21)13-10-19(17-16-13)9-12-4-2-11(3-5-12)8-18-7-1-6-15-18/h1-5,8-11,14,18H,6-7,12-13H2,(H2,23,24)(H,26,31);1-7,10H,8-9H2,(H,20,21).
What are the key properties of N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid?
N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 697.76 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 158957439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).