N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide

C26H21F4N3O3S — CID 156906937

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1
InChIInChI=1S/C26H21F4N3O3S/c27-20-6-1-4-17(12-20)8-10-32-24(34)23(18-5-2-9-31-14-18)33(25(35)22-7-3-11-36-22)15-21-13-19(16-37-21)26(28,29)30/h1-7,9,11-14,16,23H,8,10,15H2,(H,32,34)
InChIKeyKJUUHHFMDWFLJQ-UHFFFAOYSA-N
MW531.53 g/mol
LogP5.64
Rot. Bonds9

About N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide (PubChem CID 156906937) has the molecular formula C26H21F4N3O3S and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide
PubChem CID156906937
Molecular FormulaC26H21F4N3O3S
Molecular Weight531.53 g/mol
Exact Mass531.12
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1
InChIInChI=1S/C26H21F4N3O3S/c27-20-6-1-4-17(12-20)8-10-32-24(34)23(18-5-2-9-31-14-18)33(25(35)22-7-3-11-36-22)15-21-13-19(16-37-21)26(28,29)30/h1-7,9,11-14,16,23H,8,10,15H2,(H,32,34)
InChIKeyKJUUHHFMDWFLJQ-UHFFFAOYSA-N
XLogP5.64
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

MAT-POS-f2460aef-1
CID 154878526
ALP-POS-b0bc6a46-5
CID 156906936
LON-WEI-2e27a2e5-1
CID 156907122
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide
CID 167098835
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-thiophen-2-ylphenyl)furan-2-carboxamide
CID 167098838
2-(2-Furoylamino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033230
ALP-POS-b0bc6a46-10
CID 156906939
ALP-POS-b0bc6a46-12
CID 156906941
Furan-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-3-yl-methyl)-phenethyl-carbamoyl]-methyl}-amide
CID 650641
Thiophene-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-3-yl-methyl)-furan-2-ylmethyl-carbamoyl]-methyl}-amide
CID 650746
Furan-2-carboxylic acid (cyclopentylcarbamoyl-pyridin-3-yl-methyl)-(2-ethyl-phenyl)-amide
CID 3196506
Furan-2-carboxylic acid (cyclopentylcarbamoyl-pyridin-3-yl-methyl)-(4-ethyl-phenyl)-amide
CID 3196510

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide (CID 156906937) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide?
The InChIKey is KJUUHHFMDWFLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O3S/c27-20-6-1-4-17(12-20)8-10-32-24(34)23(18-5-2-9-31-14-18)33(25(35)22-7-3-11-36-22)15-21-13-19(16-37-21)26(28,29)30/h1-7,9,11-14,16,23H,8,10,15H2,(H,32,34).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide has a molecular weight of 531.53 g/mol, XLogP of 5.64, 9 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]-2-oxo-1-pyridin-3-ylethyl]-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 156906937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).