3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C22H26N6O2 — CID 95043018

IUPAC3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3nnc([C@@H]4CCN(C(=O)N(C)C)C4)n3c2)c(C)c1
InChIInChI=1S/C22H26N6O2/c1-14-5-7-18(15(2)11-14)23-21(29)17-6-8-19-24-25-20(28(19)13-17)16-9-10-27(12-16)22(30)26(3)4/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,23,29)/t16-/m1/s1
InChIKeyYQPNVWKRNIDVLI-MRXNPFEDSA-N
MW406.49 g/mol
LogP3.07
Rot. Bonds3

About 3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 95043018) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID95043018
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3nnc([C@@H]4CCN(C(=O)N(C)C)C4)n3c2)c(C)c1
InChIInChI=1S/C22H26N6O2/c1-14-5-7-18(15(2)11-14)23-21(29)17-6-8-19-24-25-20(28(19)13-17)16-9-10-27(12-16)22(30)26(3)4/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,23,29)/t16-/m1/s1
InChIKeyYQPNVWKRNIDVLI-MRXNPFEDSA-N
XLogP3.07
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-3-[1-(dimethylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131657541
3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448263
N-cyclobutyl-3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131648928
N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155837567
N-(4-methoxyphenyl)-3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131661275
N-(2-fluorophenyl)-3-(1-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155838558
N-(2,4-dimethylphenyl)-4-(3-methylpiperidine-1-carbonyl)benzamide
CID 109048965
N-(2-morpholin-4-ylethyl)-3-[(3R)-1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448223
4-(azepane-1-carbonyl)-N-(2,4-dimethylphenyl)benzamide
CID 109049129
N-(2,4-dimethylphenyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 110704035
3-[4-(dimethylcarbamoyl)-1-methylpiperazin-2-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155838461
3-[(2R)-4-(dimethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448740

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 95043018) is 3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Cc1ccc(NC(=O)c2ccc3nnc([C@@H]4CCN(C(=O)N(C)C)C4)n3c2)c(C)c1.
What is the InChIKey of 3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is YQPNVWKRNIDVLI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14-5-7-18(15(2)11-14)23-21(29)17-6-8-19-24-25-20(28(19)13-17)16-9-10-27(12-16)22(30)26(3)4/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,23,29)/t16-/m1/s1.
What are the key properties of 3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 95043018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).