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

C21H22FN7O3 — CID 158893003

IUPAC6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1c(Nc2cccc(-c3ncn(C)n3)c2OC)cc(NC(=O)C2CC2)nc1F
InChIInChI=1S/C21H22FN7O3/c1-23-21(31)16-14(9-15(26-18(16)22)27-20(30)11-7-8-11)25-13-6-4-5-12(17(13)32-3)19-24-10-29(2)28-19/h4-6,9-11H,7-8H2,1-3H3,(H,23,31)(H2,25,26,27,30)
InChIKeySCXOELRLECLOLR-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.48
Rot. Bonds7

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

6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide (PubChem CID 158893003) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
PubChem CID158893003
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1c(Nc2cccc(-c3ncn(C)n3)c2OC)cc(NC(=O)C2CC2)nc1F
InChIInChI=1S/C21H22FN7O3/c1-23-21(31)16-14(9-15(26-18(16)22)27-20(30)11-7-8-11)25-13-6-4-5-12(17(13)32-3)19-24-10-29(2)28-19/h4-6,9-11H,7-8H2,1-3H3,(H,23,31)(H2,25,26,27,30)
InChIKeySCXOELRLECLOLR-UHFFFAOYSA-N
XLogP2.48
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide (CID 158893003) is 6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide is CNC(=O)c1c(Nc2cccc(-c3ncn(C)n3)c2OC)cc(NC(=O)C2CC2)nc1F.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide?
The InChIKey is SCXOELRLECLOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-23-21(31)16-14(9-15(26-18(16)22)27-20(30)11-7-8-11)25-13-6-4-5-12(17(13)32-3)19-24-10-29(2)28-19/h4-6,9-11H,7-8H2,1-3H3,(H,23,31)(H2,25,26,27,30).
What are the key properties of 6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide?
6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-2-fluoro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 158893003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).