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

C25H23FN4O2S — CID 67101079

IUPAC2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide
SMILESNC(=O)C(c1cccnc1)c1ccc(-c2ccc(CO)s2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C25H23FN4O2S/c26-18-5-1-3-16(13-18)10-12-29-25-20(23(24(27)32)17-4-2-11-28-14-17)7-8-21(30-25)22-9-6-19(15-31)33-22/h1-9,11,13-14,23,31H,10,12,15H2,(H2,27,32)(H,29,30)
InChIKeyLBYVLRHFMRUANJ-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.11
Rot. Bonds9

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

2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide (PubChem CID 67101079) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide
PubChem CID67101079
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC Name2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide
SMILESNC(=O)C(c1cccnc1)c1ccc(-c2ccc(CO)s2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C25H23FN4O2S/c26-18-5-1-3-16(13-18)10-12-29-25-20(23(24(27)32)17-4-2-11-28-14-17)7-8-21(30-25)22-9-6-19(15-31)33-22/h1-9,11,13-14,23,31H,10,12,15H2,(H2,27,32)(H,29,30)
InChIKeyLBYVLRHFMRUANJ-UHFFFAOYSA-N
XLogP4.11
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide?
The IUPAC name of 2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide (CID 67101079) is 2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide is NC(=O)C(c1cccnc1)c1ccc(-c2ccc(CO)s2)nc1NCCc1cccc(F)c1.
What is the InChIKey of 2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide?
The InChIKey is LBYVLRHFMRUANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c26-18-5-1-3-16(13-18)10-12-29-25-20(23(24(27)32)17-4-2-11-28-14-17)7-8-21(30-25)22-9-6-19(15-31)33-22/h1-9,11,13-14,23,31H,10,12,15H2,(H2,27,32)(H,29,30).
What are the key properties of 2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide?
2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide has a molecular weight of 462.55 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 67101079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).