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

C21H22FN7O3 — CID 167316505

IUPAC5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nc(F)c(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H22FN7O3/c1-23-21(31)16-14(9-15(18(22)27-16)26-20(30)11-7-8-11)25-13-6-4-5-12(17(13)32-3)19-24-10-29(2)28-19/h4-6,9-11,25H,7-8H2,1-3H3,(H,23,31)(H,26,30)/i1D3
InChIKeyZDQISYWGPNTIGJ-FIBGUPNXSA-N
MW442.47 g/mol
LogP2.48
Rot. Bonds8

About 5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide

5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide (PubChem CID 167316505) has the molecular formula C21H22FN7O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide
PubChem CID167316505
Molecular FormulaC21H22FN7O3
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC Name5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nc(F)c(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H22FN7O3/c1-23-21(31)16-14(9-15(18(22)27-16)26-20(30)11-7-8-11)25-13-6-4-5-12(17(13)32-3)19-24-10-29(2)28-19/h4-6,9-11,25H,7-8H2,1-3H3,(H,23,31)(H,26,30)/i1D3
InChIKeyZDQISYWGPNTIGJ-FIBGUPNXSA-N
XLogP2.48
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
6-[cyclopropanecarbonyl(propan-2-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171457746
5-cyano-6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021004
N-[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[2-oxo-2-(trideuteriomethylamino)ethyl]pyridazin-4-yl]cyclopropanecarboxamide
CID 166059686
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
6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 166780262
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
N-[5-(2-fluorocyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
CID 155279406
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(3-methyl-2-oxoimidazolidin-1-yl)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 155270630
6-(cyclopropanecarbonylamino)-4-[3-[4-(dimethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028726
6-(cyclopropanecarbonylamino)-4-[3-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021020
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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide?
The IUPAC name of 5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide (CID 167316505) is 5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide is [2H]C([2H])([2H])NC(=O)c1nc(F)c(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide?
The InChIKey is ZDQISYWGPNTIGJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-23-21(31)16-14(9-15(18(22)27-16)26-20(30)11-7-8-11)25-13-6-4-5-12(17(13)32-3)19-24-10-29(2)28-19/h4-6,9-11,25H,7-8H2,1-3H3,(H,23,31)(H,26,30)/i1D3.
What are the key properties of 5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide?
5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167316505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).