N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide

C28H21FN6O — CID 87269203

IUPACN-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILESN#Cc1ccccc1-c1nc(NCCc2cccc(F)c2)c(N(C=O)Cc2cccnc2)cc1C#N
InChIInChI=1S/C28H21FN6O/c29-24-8-3-5-20(13-24)10-12-33-28-26(35(19-36)18-21-6-4-11-32-17-21)14-23(16-31)27(34-28)25-9-2-1-7-22(25)15-30/h1-9,11,13-14,17,19H,10,12,18H2,(H,33,34)
InChIKeyLUCDEZYAVVTWSQ-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.84
Rot. Bonds9

About N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide

N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (PubChem CID 87269203) has the molecular formula C28H21FN6O and a molecular weight of 476.52 g/mol. Its IUPAC name is N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.

Molecular Properties

Compound NameN-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
PubChem CID87269203
Molecular FormulaC28H21FN6O
Molecular Weight476.52 g/mol
Exact Mass476.18
IUPAC NameN-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILESN#Cc1ccccc1-c1nc(NCCc2cccc(F)c2)c(N(C=O)Cc2cccnc2)cc1C#N
InChIInChI=1S/C28H21FN6O/c29-24-8-3-5-20(13-24)10-12-33-28-26(35(19-36)18-21-6-4-11-32-17-21)14-23(16-31)27(34-28)25-9-2-1-7-22(25)15-30/h1-9,11,13-14,17,19H,10,12,18H2,(H,33,34)
InChIKeyLUCDEZYAVVTWSQ-UHFFFAOYSA-N
XLogP4.84
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The IUPAC name of N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (CID 87269203) is N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.
What is the SMILES notation for N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The canonical SMILES for N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is N#Cc1ccccc1-c1nc(NCCc2cccc(F)c2)c(N(C=O)Cc2cccnc2)cc1C#N.
What is the InChIKey of N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The InChIKey is LUCDEZYAVVTWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O/c29-24-8-3-5-20(13-24)10-12-33-28-26(35(19-36)18-21-6-4-11-32-17-21)14-23(16-31)27(34-28)25-9-2-1-7-22(25)15-30/h1-9,11,13-14,17,19H,10,12,18H2,(H,33,34).
What are the key properties of N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide has a molecular weight of 476.52 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is sourced from PubChem (CID 87269203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).