6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C41H36ClF2N9O2 — CID 157324508

IUPAC6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESN#Cc1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1.O=C(NCc1cccnc1)c1ccc(Cl)nc1NCCc1cccc(F)c1
InChIInChI=1S/C21H18FN5O.C20H18ClFN4O/c22-17-5-1-3-15(11-17)8-10-25-20-19(7-6-18(12-23)27-20)21(28)26-14-16-4-2-9-24-13-16;21-18-7-6-17(20(27)25-13-15-4-2-9-23-12-15)19(26-18)24-10-8-14-3-1-5-16(22)11-14/h1-7,9,11,13H,8,10,14H2,(H,25,27)(H,26,28);1-7,9,11-12H,8,10,13H2,(H,24,26)(H,25,27)
InChIKeyBEOAEEALSSYWGP-UHFFFAOYSA-N
MW760.25 g/mol
LogP6.93
Rot. Bonds14

About 6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 157324508) has the molecular formula C41H36ClF2N9O2 and a molecular weight of 760.25 g/mol. Its IUPAC name is 6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
PubChem CID157324508
Molecular FormulaC41H36ClF2N9O2
Molecular Weight760.25 g/mol
Exact Mass759.26
IUPAC Name6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESN#Cc1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1.O=C(NCc1cccnc1)c1ccc(Cl)nc1NCCc1cccc(F)c1
InChIInChI=1S/C21H18FN5O.C20H18ClFN4O/c22-17-5-1-3-15(11-17)8-10-25-20-19(7-6-18(12-23)27-20)21(28)26-14-16-4-2-9-24-13-16;21-18-7-6-17(20(27)25-13-15-4-2-9-23-12-15)19(26-18)24-10-8-14-3-1-5-16(22)11-14/h1-7,9,11,13H,8,10,14H2,(H,25,27)(H,26,28);1-7,9,11-12H,8,10,13H2,(H,24,26)(H,25,27)
InChIKeyBEOAEEALSSYWGP-UHFFFAOYSA-N
XLogP6.93
TPSA157.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.25
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 157324508) is 6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is N#Cc1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1.O=C(NCc1cccnc1)c1ccc(Cl)nc1NCCc1cccc(F)c1.
What is the InChIKey of 6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is BEOAEEALSSYWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O.C20H18ClFN4O/c22-17-5-1-3-15(11-17)8-10-25-20-19(7-6-18(12-23)27-20)21(28)26-14-16-4-2-9-24-13-16;21-18-7-6-17(20(27)25-13-15-4-2-9-23-12-15)19(26-18)24-10-8-14-3-1-5-16(22)11-14/h1-7,9,11,13H,8,10,14H2,(H,25,27)(H,26,28);1-7,9,11-12H,8,10,13H2,(H,24,26)(H,25,27).
What are the key properties of 6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 760.25 g/mol, XLogP of 6.93, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;6-cyano-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 157324508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).