N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide

C29H31N7O — CID 129101809

IUPACN-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCc1ccc(C2=NNC3CC(c4ccc(C#N)cc4)CCN23)cc1NC(=O)c1ccc(NC(C)C)nc1
InChIInChI=1S/C29H31N7O/c1-18(2)32-26-11-10-24(17-31-26)29(37)33-25-14-23(7-4-19(25)3)28-35-34-27-15-22(12-13-36(27)28)21-8-5-20(16-30)6-9-21/h4-11,14,17-18,22,27,34H,12-13,15H2,1-3H3,(H,31,32)(H,33,37)
InChIKeyCPXHFTAXONQWIF-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.80
Rot. Bonds6

About N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide

N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 129101809) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID129101809
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC NameN-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCc1ccc(C2=NNC3CC(c4ccc(C#N)cc4)CCN23)cc1NC(=O)c1ccc(NC(C)C)nc1
InChIInChI=1S/C29H31N7O/c1-18(2)32-26-11-10-24(17-31-26)29(37)33-25-14-23(7-4-19(25)3)28-35-34-27-15-22(12-13-36(27)28)21-8-5-20(16-30)6-9-21/h4-11,14,17-18,22,27,34H,12-13,15H2,1-3H3,(H,31,32)(H,33,37)
InChIKeyCPXHFTAXONQWIF-UHFFFAOYSA-N
XLogP4.80
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide with MolForge

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Related Compounds

N-[2-methyl-5-[4-[4-(2-methylphenyl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 118146742
4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile
CID 176574181
N-[5-[4-[4-(furan-3-yl)phenyl]piperidine-1-carbonyl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 118144237
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-1-methylpyrazol-5-yl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 70907738
N-[2-methyl-5-[4-(4-thiophen-2-ylphenyl)piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 118645983
N-[5-[4-(4-cyanophenyl)azepane-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 148998504
5-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 69165329
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide
CID 69188440
N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide
CID 126514803
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
CID 69166817
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide
CID 69166223
N-[5-[4-(2,3-dimethyl-1-oxo-3H-isoindol-5-yl)piperidine-1-carbonyl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 118144210

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (CID 129101809) is N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide is Cc1ccc(C2=NNC3CC(c4ccc(C#N)cc4)CCN23)cc1NC(=O)c1ccc(NC(C)C)nc1.
What is the InChIKey of N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is CPXHFTAXONQWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-18(2)32-26-11-10-24(17-31-26)29(37)33-25-14-23(7-4-19(25)3)28-35-34-27-15-22(12-13-36(27)28)21-8-5-20(16-30)6-9-21/h4-11,14,17-18,22,27,34H,12-13,15H2,1-3H3,(H,31,32)(H,33,37).
What are the key properties of N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?
N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 493.62 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(4-cyanophenyl)-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 129101809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).