3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H25F6N9O5 — CID 155851701

IUPAC3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(c2ncccn2)CC1c1nnc2ccc(C(=O)NCc3ccncc3)cn12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N9O.2C2HF3O2/c1-29-11-12-30(22-24-7-2-8-25-22)15-18(29)20-28-27-19-4-3-17(14-31(19)20)21(32)26-13-16-5-9-23-10-6-16;2*3-2(4,5)1(6)7/h2-10,14,18H,11-13,15H2,1H3,(H,26,32);2*(H,6,7)
InChIKeyJMRLDPUDFODQHR-UHFFFAOYSA-N
MW657.53 g/mol
LogP2.60
Rot. Bonds5

About 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851701) has the molecular formula C26H25F6N9O5 and a molecular weight of 657.53 g/mol. Its IUPAC name is 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851701
Molecular FormulaC26H25F6N9O5
Molecular Weight657.53 g/mol
Exact Mass657.19
IUPAC Name3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(c2ncccn2)CC1c1nnc2ccc(C(=O)NCc3ccncc3)cn12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N9O.2C2HF3O2/c1-29-11-12-30(22-24-7-2-8-25-22)15-18(29)20-28-27-19-4-3-17(14-31(19)20)21(32)26-13-16-5-9-23-10-6-16;2*3-2(4,5)1(6)7/h2-10,14,18H,11-13,15H2,1H3,(H,26,32);2*(H,6,7)
InChIKeyJMRLDPUDFODQHR-UHFFFAOYSA-N
XLogP2.60
TPSA179.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.53
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131654388
N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 98776744
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131657175
3-(4-benzyl-1-methylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134068878
N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448692
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
N-cyclobutyl-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448670
N-benzyl-3-[(2R)-4-benzyl-1-methylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448640
(4-methylpiperazin-1-yl)-[3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 131650706
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-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155838456
3-[(2S)-4-(dimethylcarbamoyl)-1-methylpiperazin-2-yl]-N-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448743

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155851701) is 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN1CCN(c2ncccn2)CC1c1nnc2ccc(C(=O)NCc3ccncc3)cn12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JMRLDPUDFODQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O.2C2HF3O2/c1-29-11-12-30(22-24-7-2-8-25-22)15-18(29)20-28-27-19-4-3-17(14-31(19)20)21(32)26-13-16-5-9-23-10-6-16;2*3-2(4,5)1(6)7/h2-10,14,18H,11-13,15H2,1H3,(H,26,32);2*(H,6,7).
What are the key properties of 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 657.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).