2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide

C25H24FN5OS — CID 67101337

IUPAC2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
SMILESNCc1ccc(-c2ccc(C(C(N)=O)c3cccnc3)c(NCCc3cccc(F)c3)n2)s1
InChIInChI=1S/C25H24FN5OS/c26-18-5-1-3-16(13-18)10-12-30-25-20(23(24(28)32)17-4-2-11-29-15-17)7-8-21(31-25)22-9-6-19(14-27)33-22/h1-9,11,13,15,23H,10,12,14,27H2,(H2,28,32)(H,30,31)
InChIKeyJSVATPFMOOCRIB-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.07
Rot. Bonds9

About 2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide

2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide (PubChem CID 67101337) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
PubChem CID67101337
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
SMILESNCc1ccc(-c2ccc(C(C(N)=O)c3cccnc3)c(NCCc3cccc(F)c3)n2)s1
InChIInChI=1S/C25H24FN5OS/c26-18-5-1-3-16(13-18)10-12-30-25-20(23(24(28)32)17-4-2-11-29-15-17)7-8-21(31-25)22-9-6-19(14-27)33-22/h1-9,11,13,15,23H,10,12,14,27H2,(H2,28,32)(H,30,31)
InChIKeyJSVATPFMOOCRIB-UHFFFAOYSA-N
XLogP4.07
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide?
The IUPAC name of 2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide (CID 67101337) is 2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide is NCc1ccc(-c2ccc(C(C(N)=O)c3cccnc3)c(NCCc3cccc(F)c3)n2)s1.
What is the InChIKey of 2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide?
The InChIKey is JSVATPFMOOCRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c26-18-5-1-3-16(13-18)10-12-30-25-20(23(24(28)32)17-4-2-11-29-15-17)7-8-21(31-25)22-9-6-19(14-27)33-22/h1-9,11,13,15,23H,10,12,14,27H2,(H2,28,32)(H,30,31).
What are the key properties of 2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide?
2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide has a molecular weight of 461.57 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 67101337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).