3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C23H28N6O2 — CID 98776715

IUPAC3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3nnc([C@@H]4CN(CC5CC5)CCN4C)n3c2)c1
InChIInChI=1S/C23H28N6O2/c1-27-10-11-28(13-16-6-7-16)15-20(27)22-26-25-21-9-8-17(14-29(21)22)23(30)24-18-4-3-5-19(12-18)31-2/h3-5,8-9,12,14,16,20H,6-7,10-11,13,15H2,1-2H3,(H,24,30)/t20-/m0/s1
InChIKeyGUQOQIWQBNKPEC-FQEVSTJZSA-N
MW420.52 g/mol
LogP2.69
Rot. Bonds6

About 3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 98776715) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID98776715
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3nnc([C@@H]4CN(CC5CC5)CCN4C)n3c2)c1
InChIInChI=1S/C23H28N6O2/c1-27-10-11-28(13-16-6-7-16)15-20(27)22-26-25-21-9-8-17(14-29(21)22)23(30)24-18-4-3-5-19(12-18)31-2/h3-5,8-9,12,14,16,20H,6-7,10-11,13,15H2,1-2H3,(H,24,30)/t20-/m0/s1
InChIKeyGUQOQIWQBNKPEC-FQEVSTJZSA-N
XLogP2.69
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134077237
3-[1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131644011
3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131646918
N-(6-methyl-3-pyridinyl)-3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448664
N-benzyl-3-[(2R)-4-benzyl-1-methylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448640
N-(6-methyl-3-pyridinyl)-3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131651617
3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131662178
3-[(2R)-4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448794
methyl 3-(1-methylpiperidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140201
N-(3-methoxyphenyl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 95188322
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide
CID 55864033
3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131657567

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 98776715) is 3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is COc1cccc(NC(=O)c2ccc3nnc([C@@H]4CN(CC5CC5)CCN4C)n3c2)c1.
What is the InChIKey of 3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is GUQOQIWQBNKPEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-27-10-11-28(13-16-6-7-16)15-20(27)22-26-25-21-9-8-17(14-29(21)22)23(30)24-18-4-3-5-19(12-18)31-2/h3-5,8-9,12,14,16,20H,6-7,10-11,13,15H2,1-2H3,(H,24,30)/t20-/m0/s1.
What are the key properties of 3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 98776715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).