4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide

C23H21F5N6O2 — CID 87394604

IUPAC4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(NCCNC(=O)C(F)(F)F)cc2)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C23H21F5N6O2/c24-14-7-13(8-15(25)9-14)11-32-19-10-20(33-12-18(19)21(29)35)34-17-3-1-16(2-4-17)30-5-6-31-22(36)23(26,27)28/h1-4,7-10,12,30H,5-6,11H2,(H2,29,35)(H,31,36)(H2,32,33,34)
InChIKeyDJQDAZAKOUJVAF-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.90
Rot. Bonds10

About 4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide

4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide (PubChem CID 87394604) has the molecular formula C23H21F5N6O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide
PubChem CID87394604
Molecular FormulaC23H21F5N6O2
Molecular Weight508.45 g/mol
Exact Mass508.16
IUPAC Name4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(NCCNC(=O)C(F)(F)F)cc2)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C23H21F5N6O2/c24-14-7-13(8-15(25)9-14)11-32-19-10-20(33-12-18(19)21(29)35)34-17-3-1-16(2-4-17)30-5-6-31-22(36)23(26,27)28/h1-4,7-10,12,30H,5-6,11H2,(H2,29,35)(H,31,36)(H2,32,33,34)
InChIKeyDJQDAZAKOUJVAF-UHFFFAOYSA-N
XLogP3.90
TPSA121.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide?
The IUPAC name of 4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide (CID 87394604) is 4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide?
The canonical SMILES for 4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide is NC(=O)c1cnc(Nc2ccc(NCCNC(=O)C(F)(F)F)cc2)cc1NCc1cc(F)cc(F)c1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide?
The InChIKey is DJQDAZAKOUJVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6O2/c24-14-7-13(8-15(25)9-14)11-32-19-10-20(33-12-18(19)21(29)35)34-17-3-1-16(2-4-17)30-5-6-31-22(36)23(26,27)28/h1-4,7-10,12,30H,5-6,11H2,(H2,29,35)(H,31,36)(H2,32,33,34).
What are the key properties of 4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide?
4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide has a molecular weight of 508.45 g/mol, XLogP of 3.90, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methylamino]-6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 87394604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).