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

C25H21FN4O2S — CID 87269605

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILESO=Cc1ccc(-c2ccc(N(C=O)Cc3cccnc3)c(NCCc3cccc(F)c3)n2)s1
InChIInChI=1S/C25H21FN4O2S/c26-20-5-1-3-18(13-20)10-12-28-25-23(30(17-32)15-19-4-2-11-27-14-19)8-7-22(29-25)24-9-6-21(16-31)33-24/h1-9,11,13-14,16-17H,10,12,15H2,(H,28,29)
InChIKeyQPFRJOARSCEVHO-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.97
Rot. Bonds10

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

N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (PubChem CID 87269605) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
PubChem CID87269605
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILESO=Cc1ccc(-c2ccc(N(C=O)Cc3cccnc3)c(NCCc3cccc(F)c3)n2)s1
InChIInChI=1S/C25H21FN4O2S/c26-20-5-1-3-18(13-20)10-12-28-25-23(30(17-32)15-19-4-2-11-27-14-19)8-7-22(29-25)24-9-6-21(16-31)33-24/h1-9,11,13-14,16-17H,10,12,15H2,(H,28,29)
InChIKeyQPFRJOARSCEVHO-UHFFFAOYSA-N
XLogP4.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3-fluorophenyl)ethylamino]-6-(1H-pyrazol-5-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
CID 87269299
N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(E)-3-methoxyprop-1-enyl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
CID 87305642
N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
CID 87302162
N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
CID 87302544
N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
CID 87302384
N-[5-cyano-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
CID 87269203
N-[2-(3-methylbutylamino)-6-phenyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
CID 87269434
N-[6-(4-methylphenyl)-2-(2-pyridin-2-ylethylamino)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
CID 87269534
N-[2-[2-(2-oxopiperidin-1-yl)ethylamino]-6-phenyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
CID 87269486
N-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-2-ylmethyl)formamide
CID 87307244
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 59740961
1-(3-fluorophenyl)-N-(2-pyridin-3-ylethyl)propan-2-amine
CID 115709037

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (CID 87269605) is N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is O=Cc1ccc(-c2ccc(N(C=O)Cc3cccnc3)c(NCCc3cccc(F)c3)n2)s1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The InChIKey is QPFRJOARSCEVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c26-20-5-1-3-18(13-20)10-12-28-25-23(30(17-32)15-19-4-2-11-27-14-19)8-7-22(29-25)24-9-6-21(16-31)33-24/h1-9,11,13-14,16-17H,10,12,15H2,(H,28,29).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide has a molecular weight of 460.53 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)ethylamino]-6-(5-formylthiophen-2-yl)-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is sourced from PubChem (CID 87269605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).