N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C25H20N6O — CID 170036802

IUPACN-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1ccc(C#N)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccc2)CC3)c1
InChIInChI=1S/C25H20N6O/c1-16-7-8-17(15-26)13-20(16)19-11-12-27-22(14-19)28-25(32)24-29-23-10-9-21(31(23)30-24)18-5-3-2-4-6-18/h2-8,11-14,21H,9-10H2,1H3,(H,27,28,32)
InChIKeyGMUNGVPSXBIFKL-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.31
Rot. Bonds4

About N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 170036802) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID170036802
Molecular FormulaC25H20N6O
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC NameN-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1ccc(C#N)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccc2)CC3)c1
InChIInChI=1S/C25H20N6O/c1-16-7-8-17(15-26)13-20(16)19-11-12-27-22(14-19)28-25(32)24-29-23-10-9-21(31(23)30-24)18-5-3-2-4-6-18/h2-8,11-14,21H,9-10H2,1H3,(H,27,28,32)
InChIKeyGMUNGVPSXBIFKL-UHFFFAOYSA-N
XLogP4.31
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 170036092
5-(2-chlorophenyl)-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 170036249
N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 170036745
(5R)-2-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134577395
N-[4-(4-cyanophenyl)-2-pyridinyl]benzamide
CID 155673932
5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658867
5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658610
N-(4-methyl-2-pyridinyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 55363226
5-benzyl-N-[4-[5-(3-hydroxypropyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658605
3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
CID 155307490
5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154659059
5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658619

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 170036802) is N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is Cc1ccc(C#N)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccc2)CC3)c1.
What is the InChIKey of N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is GMUNGVPSXBIFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O/c1-16-7-8-17(15-26)13-20(16)19-11-12-27-22(14-19)28-25(32)24-29-23-10-9-21(31(23)30-24)18-5-3-2-4-6-18/h2-8,11-14,21H,9-10H2,1H3,(H,27,28,32).
What are the key properties of N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 420.48 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 170036802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).