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

C40H36F2N8O2 — CID 87269702

IUPAC2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESO=CN(Cc1cccnc1)c1ccc(-c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C40H36F2N8O2/c41-32-9-1-5-28(21-32)15-19-45-38-34(40(52)47-25-30-7-3-17-43-23-30)11-12-35(48-38)36-13-14-37(50(27-51)26-31-8-4-18-44-24-31)39(49-36)46-20-16-29-6-2-10-33(42)22-29/h1-14,17-18,21-24,27H,15-16,19-20,25-26H2,(H,45,48)(H,46,49)(H,47,52)
InChIKeyZCTPATDNCRHJEM-UHFFFAOYSA-N
MW698.78 g/mol
LogP6.61
Rot. Bonds16

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

2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 87269702) has the molecular formula C40H36F2N8O2 and a molecular weight of 698.78 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
PubChem CID87269702
Molecular FormulaC40H36F2N8O2
Molecular Weight698.78 g/mol
Exact Mass698.29
IUPAC Name2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESO=CN(Cc1cccnc1)c1ccc(-c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C40H36F2N8O2/c41-32-9-1-5-28(21-32)15-19-45-38-34(40(52)47-25-30-7-3-17-43-23-30)11-12-35(48-38)36-13-14-37(50(27-51)26-31-8-4-18-44-24-31)39(49-36)46-20-16-29-6-2-10-33(42)22-29/h1-14,17-18,21-24,27H,15-16,19-20,25-26H2,(H,45,48)(H,46,49)(H,47,52)
InChIKeyZCTPATDNCRHJEM-UHFFFAOYSA-N
XLogP6.61
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 87269702) is 2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is O=CN(Cc1cccnc1)c1ccc(-c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)nc1NCCc1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is ZCTPATDNCRHJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2N8O2/c41-32-9-1-5-28(21-32)15-19-45-38-34(40(52)47-25-30-7-3-17-43-23-30)11-12-35(48-38)36-13-14-37(50(27-51)26-31-8-4-18-44-24-31)39(49-36)46-20-16-29-6-2-10-33(42)22-29/h1-14,17-18,21-24,27H,15-16,19-20,25-26H2,(H,45,48)(H,46,49)(H,47,52).
What are the key properties of 2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 698.78 g/mol, XLogP of 6.61, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethylamino]-6-[6-[2-(3-fluorophenyl)ethylamino]-5-[formyl(pyridin-3-ylmethyl)amino]-2-pyridinyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 87269702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).