2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide

C23H26N9O+ — CID 138589569

IUPAC2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide
SMILES[2H]C([2H])([2H])[N+]1(C([2H])([2H])[2H])CCN(c2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4nn3)ccn2)CC1
InChIInChI=1S/C23H25N9O/c1-30-15-20(27-29-30)16-4-5-19-18(12-16)13-21(28-26-19)25-23(33)17-6-7-24-22(14-17)31-8-10-32(2,3)11-9-31/h4-7,12-15H,8-11H2,1-3H3/p+1/i2D3,3D3
InChIKeyRRLZPWAGTQUQHO-XERRXZQWSA-O
MW450.56 g/mol
LogP1.97
Rot. Bonds6

About 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide

2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide (PubChem CID 138589569) has the molecular formula C23H26N9O+ and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide
PubChem CID138589569
Molecular FormulaC23H26N9O+
Molecular Weight450.56 g/mol
Exact Mass450.26
IUPAC Name2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide
SMILES[2H]C([2H])([2H])[N+]1(C([2H])([2H])[2H])CCN(c2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4nn3)ccn2)CC1
InChIInChI=1S/C23H25N9O/c1-30-15-20(27-29-30)16-4-5-19-18(12-16)13-21(28-26-19)25-23(33)17-6-7-24-22(14-17)31-8-10-32(2,3)11-9-31/h4-7,12-15H,8-11H2,1-3H3/p+1/i2D3,3D3
InChIKeyRRLZPWAGTQUQHO-XERRXZQWSA-O
XLogP1.97
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methyl-1,4-diazepan-1-yl)-N-[3-(1-methyltriazol-4-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138586731
N-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]-2-[4-(trideuteriomethyl)piperazin-1-yl]pyridine-4-carboxamide
CID 138591723
2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 138588919
2-[4-(2-fluoroethyl)piperazin-1-yl]-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138588588
2-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138590328
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]ethanone
CID 147183577
2-(4-methylpiperazin-1-yl)-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138588795
2-(2,7-diazaspiro[3.5]nonan-7-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138588309
1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 162238500
N-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 138590730
2-(2,7-diazaspiro[3.5]nonan-7-yl)-N-[7-(1-methyltriazol-4-yl)naphthalen-2-yl]pyridine-4-carboxamide
CID 134575921
2-fluoro-2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]propanamide
CID 138589575

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide?
The IUPAC name of 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide (CID 138589569) is 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide is [2H]C([2H])([2H])[N+]1(C([2H])([2H])[2H])CCN(c2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4nn3)ccn2)CC1.
What is the InChIKey of 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide?
The InChIKey is RRLZPWAGTQUQHO-XERRXZQWSA-O. The full InChI is InChI=1S/C23H25N9O/c1-30-15-20(27-29-30)16-4-5-19-18(12-16)13-21(28-26-19)25-23(33)17-6-7-24-22(14-17)31-8-10-32(2,3)11-9-31/h4-7,12-15H,8-11H2,1-3H3/p+1/i2D3,3D3.
What are the key properties of 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide?
2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 138589569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).