6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C40H36F2N8O2 — CID 67101814

IUPAC6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESNC(=O)C(c1cccnc1)c1ccc(-c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C40H36F2N8O2/c41-30-9-1-5-26(21-30)15-19-46-38-32(36(37(43)51)29-8-4-18-45-25-29)11-13-34(49-38)35-14-12-33(40(52)48-24-28-7-3-17-44-23-28)39(50-35)47-20-16-27-6-2-10-31(42)22-27/h1-14,17-18,21-23,25,36H,15-16,19-20,24H2,(H2,43,51)(H,46,49)(H,47,50)(H,48,52)
InChIKeyJKKJPVYPPVADJC-UHFFFAOYSA-N
MW698.78 g/mol
LogP6.07
Rot. Bonds15

About 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 67101814) has the molecular formula C40H36F2N8O2 and a molecular weight of 698.78 g/mol. Its IUPAC name is 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
PubChem CID67101814
Molecular FormulaC40H36F2N8O2
Molecular Weight698.78 g/mol
Exact Mass698.29
IUPAC Name6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESNC(=O)C(c1cccnc1)c1ccc(-c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C40H36F2N8O2/c41-30-9-1-5-26(21-30)15-19-46-38-32(36(37(43)51)29-8-4-18-45-25-29)11-13-34(49-38)35-14-12-33(40(52)48-24-28-7-3-17-44-23-28)39(50-35)47-20-16-27-6-2-10-31(42)22-27/h1-14,17-18,21-23,25,36H,15-16,19-20,24H2,(H2,43,51)(H,46,49)(H,47,50)(H,48,52)
InChIKeyJKKJPVYPPVADJC-UHFFFAOYSA-N
XLogP6.07
TPSA147.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 67101814) is 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is NC(=O)C(c1cccnc1)c1ccc(-c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)nc1NCCc1cccc(F)c1.
What is the InChIKey of 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is JKKJPVYPPVADJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2N8O2/c41-30-9-1-5-26(21-30)15-19-46-38-32(36(37(43)51)29-8-4-18-45-25-29)11-13-34(49-38)35-14-12-33(40(52)48-24-28-7-3-17-44-23-28)39(50-35)47-20-16-27-6-2-10-31(42)22-27/h1-14,17-18,21-23,25,36H,15-16,19-20,24H2,(H2,43,51)(H,46,49)(H,47,50)(H,48,52).
What are the key properties of 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 698.78 g/mol, XLogP of 6.07, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 67101814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).