N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide

C24H25FN4O2 — CID 87305642

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILESCOC/C=C/c1ccc(N(C=O)Cc2cccnc2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C24H25FN4O2/c1-31-14-4-8-22-9-10-23(29(18-30)17-20-6-3-12-26-16-20)24(28-22)27-13-11-19-5-2-7-21(25)15-19/h2-10,12,15-16,18H,11,13-14,17H2,1H3,(H,27,28)/b8-4+
InChIKeyYUALUFOOOXAJOL-XBXARRHUSA-N
MW420.49 g/mol
LogP4.09
Rot. Bonds11

About N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide

N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (PubChem CID 87305642) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
PubChem CID87305642
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILESCOC/C=C/c1ccc(N(C=O)Cc2cccnc2)c(NCCc2cccc(F)c2)n1
InChIInChI=1S/C24H25FN4O2/c1-31-14-4-8-22-9-10-23(29(18-30)17-20-6-3-12-26-16-20)24(28-22)27-13-11-19-5-2-7-21(25)15-19/h2-10,12,15-16,18H,11,13-14,17H2,1H3,(H,27,28)/b8-4+
InChIKeyYUALUFOOOXAJOL-XBXARRHUSA-N
XLogP4.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (CID 87305642) is N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is COC/C=C/c1ccc(N(C=O)Cc2cccnc2)c(NCCc2cccc(F)c2)n1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The InChIKey is YUALUFOOOXAJOL-XBXARRHUSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-31-14-4-8-22-9-10-23(29(18-30)17-20-6-3-12-26-16-20)24(28-22)27-13-11-19-5-2-7-21(25)15-19/h2-10,12,15-16,18H,11,13-14,17H2,1H3,(H,27,28)/b8-4+.
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide has a molecular weight of 420.49 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is sourced from PubChem (CID 87305642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).