6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide

C23H23N7O3 — CID 157020994

IUPAC6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(CC#C)n2)c1OC
InChIInChI=1S/C23H23N7O3/c1-4-10-30-13-26-21(29-30)15-6-5-7-17(20(15)33-3)27-18-11-19(28-22(31)14-8-9-14)25-12-16(18)23(32)24-2/h1,5-7,11-14H,8-10H2,2-3H3,(H,24,32)(H2,25,27,28,31)/i2D3
InChIKeyLJWHJKRSONEUIX-BMSJAHLVSA-N
MW448.50 g/mol
LogP2.43
Rot. Bonds9

About 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 157020994) has the molecular formula C23H23N7O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
PubChem CID157020994
Molecular FormulaC23H23N7O3
Molecular Weight448.50 g/mol
Exact Mass448.21
IUPAC Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(CC#C)n2)c1OC
InChIInChI=1S/C23H23N7O3/c1-4-10-30-13-26-21(29-30)15-6-5-7-17(20(15)33-3)27-18-11-19(28-22(31)14-8-9-14)25-12-16(18)23(32)24-2/h1,5-7,11-14H,8-10H2,2-3H3,(H,24,32)(H2,25,27,28,31)/i2D3
InChIKeyLJWHJKRSONEUIX-BMSJAHLVSA-N
XLogP2.43
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-(1-bicyclo[1.1.1]pentanylmethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021030
N-[5-(2-fluorocyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
CID 155279406
4-[3-(5-butyl-1,2,4-oxadiazol-3-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 175957194
N-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide;methane
CID 161137415
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-N-methylpyridine-3-carboxamide;6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(2-methylpyrazol-3-yl)anilino]-N-methylpyridine-3-carboxamide;6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide;6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(2-methylpyrazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 160567483
4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 170928308
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
N-[5-(ethylaminocarbamoyl)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 171532642
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(phenylmethoxymethyl)-1,2,4-oxadiazol-5-yl]anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 166584982
N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
CID 166858310
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
CID 175512496

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide (CID 157020994) is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(CC#C)n2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The InChIKey is LJWHJKRSONEUIX-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-4-10-30-13-26-21(29-30)15-6-5-7-17(20(15)33-3)27-18-11-19(28-22(31)14-8-9-14)25-12-16(18)23(32)24-2/h1,5-7,11-14H,8-10H2,2-3H3,(H,24,32)(H2,25,27,28,31)/i2D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 157020994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).