4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide

C21H18F4N6O2 — CID 67500427

IUPAC4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(C(=O)NCC(F)(F)F)cc2)cc1NCc1cncc(F)c1
InChIInChI=1S/C21H18F4N6O2/c22-14-5-12(7-27-9-14)8-28-17-6-18(29-10-16(17)19(26)32)31-15-3-1-13(2-4-15)20(33)30-11-21(23,24)25/h1-7,9-10H,8,11H2,(H2,26,32)(H,30,33)(H2,28,29,31)
InChIKeyBABVQQNASQFSLN-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.36
Rot. Bonds8

About 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide

4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide (PubChem CID 67500427) has the molecular formula C21H18F4N6O2 and a molecular weight of 462.41 g/mol. Its IUPAC name is 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide
PubChem CID67500427
Molecular FormulaC21H18F4N6O2
Molecular Weight462.41 g/mol
Exact Mass462.14
IUPAC Name4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(C(=O)NCC(F)(F)F)cc2)cc1NCc1cncc(F)c1
InChIInChI=1S/C21H18F4N6O2/c22-14-5-12(7-27-9-14)8-28-17-6-18(29-10-16(17)19(26)32)31-15-3-1-13(2-4-15)20(33)30-11-21(23,24)25/h1-7,9-10H,8,11H2,(H2,26,32)(H,30,33)(H2,28,29,31)
InChIKeyBABVQQNASQFSLN-UHFFFAOYSA-N
XLogP3.36
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-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 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide?
The IUPAC name of 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide (CID 67500427) is 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide is NC(=O)c1cnc(Nc2ccc(C(=O)NCC(F)(F)F)cc2)cc1NCc1cncc(F)c1.
What is the InChIKey of 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide?
The InChIKey is BABVQQNASQFSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2/c22-14-5-12(7-27-9-14)8-28-17-6-18(29-10-16(17)19(26)32)31-15-3-1-13(2-4-15)20(33)30-11-21(23,24)25/h1-7,9-10H,8,11H2,(H2,26,32)(H,30,33)(H2,28,29,31).
What are the key properties of 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide?
4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide has a molecular weight of 462.41 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-3-pyridinyl)methylamino]-6-[4-(2,2,2-trifluoroethylcarbamoyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 67500427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).