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

C24H28F3N7O5 — CID 155838461

IUPAC3-[4-(dimethylcarbamoyl)-1-methylpiperazin-2-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)c2ccc3nnc(C4CN(C(=O)N(C)C)CCN4C)n3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N7O3.C2HF3O2/c1-26(2)22(31)28-12-11-27(3)18(14-28)20-25-24-19-10-5-15(13-29(19)20)21(30)23-16-6-8-17(32-4)9-7-16;3-2(4,5)1(6)7/h5-10,13,18H,11-12,14H2,1-4H3,(H,23,30);(H,6,7)
InChIKeyIQGINIMWTBZNMB-UHFFFAOYSA-N
MW551.53 g/mol
LogP2.59
Rot. Bonds4

About 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

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 (PubChem CID 155838461) has the molecular formula C24H28F3N7O5 and a molecular weight of 551.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-(dimethylcarbamoyl)-1-methylpiperazin-2-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155838461
Molecular FormulaC24H28F3N7O5
Molecular Weight551.53 g/mol
Exact Mass551.21
IUPAC Name3-[4-(dimethylcarbamoyl)-1-methylpiperazin-2-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)c2ccc3nnc(C4CN(C(=O)N(C)C)CCN4C)n3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N7O3.C2HF3O2/c1-26(2)22(31)28-12-11-27(3)18(14-28)20-25-24-19-10-5-15(13-29(19)20)21(30)23-16-6-8-17(32-4)9-7-16;3-2(4,5)1(6)7/h5-10,13,18H,11-12,14H2,1-4H3,(H,23,30);(H,6,7)
InChIKeyIQGINIMWTBZNMB-UHFFFAOYSA-N
XLogP2.59
TPSA132.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-3-(1-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155850658
3-[1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131644011
3-[(2R)-4-(dimethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448740
N-(4-methoxyphenyl)-3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131661275
3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448167
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
N-(cyclopropylmethyl)-3-[1-(dimethylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131657541
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
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
3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448676
3-[4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134075626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)c2ccc3nnc(C4CN(C(=O)N(C)C)CCN4C)n3c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IQGINIMWTBZNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3.C2HF3O2/c1-26(2)22(31)28-12-11-27(3)18(14-28)20-25-24-19-10-5-15(13-29(19)20)21(30)23-16-6-8-17(32-4)9-7-16;3-2(4,5)1(6)7/h5-10,13,18H,11-12,14H2,1-4H3,(H,23,30);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 551.53 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155838461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).