N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide

C23H14F5N3O2S — CID 123765022

IUPACN-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESO=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccc(CO)cc2)nc1-c1cccs1
InChIInChI=1S/C23H14F5N3O2S/c24-17-13(18(25)20(27)21(28)19(17)26)8-16(33)31-23-22(15-2-1-7-34-15)30-14(9-29-23)12-5-3-11(10-32)4-6-12/h1-7,9,32H,8,10H2,(H,29,31,33)
InChIKeyNDMRXWMGTSGSCL-UHFFFAOYSA-N
MW491.44 g/mol
LogP5.24
Rot. Bonds6

About N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide

N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 123765022) has the molecular formula C23H14F5N3O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

Compound NameN-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
PubChem CID123765022
Molecular FormulaC23H14F5N3O2S
Molecular Weight491.44 g/mol
Exact Mass491.07
IUPAC NameN-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESO=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccc(CO)cc2)nc1-c1cccs1
InChIInChI=1S/C23H14F5N3O2S/c24-17-13(18(25)20(27)21(28)19(17)26)8-16(33)31-23-22(15-2-1-7-34-15)30-14(9-29-23)12-5-3-11(10-32)4-6-12/h1-7,9,32H,8,10H2,(H,29,31,33)
InChIKeyNDMRXWMGTSGSCL-UHFFFAOYSA-N
XLogP5.24
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(Thiophen-2-ylmethylamino)pyrazin-2-yl]phenyl]methanol
CID 172433617
2-[2-(3-fluorophenyl)ethylamino]-6-[3-(hydroxymethyl)thiophen-2-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 57542269
2-[2-(3-fluorophenyl)ethylamino]-6-[2-(hydroxymethyl)thiophen-3-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 57542281
2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 57542627
2-[2-(3-fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 57543038
2,6-difluoro-N-[5-[2-(2-hydroxypropan-2-yl)-5-pyridin-3-ylthiophen-3-yl]pyrazin-2-yl]benzamide
CID 59334266
2-[2-[2-(3-Fluorophenyl)ethylamino]-6-[3-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67100713
2-[2-[2-(3-Fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-3-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67100985
2-[2-[2-(3-Fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101079
2-[2-[2-(3-Fluorophenyl)ethylamino]-6-[5-(hydroxymethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-2-ylacetamide
CID 67101250
2-[2-[2-(3-Fluorophenyl)ethylamino]-6-[5-(2-hydroxyethyl)thiophen-2-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101670
2-[2-[2-(3-Fluorophenyl)ethylamino]-6-[2-(hydroxymethyl)thiophen-3-yl]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101798

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The IUPAC name of N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 123765022) is N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.
What is the SMILES notation for N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The canonical SMILES for N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccc(CO)cc2)nc1-c1cccs1.
What is the InChIKey of N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The InChIKey is NDMRXWMGTSGSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5N3O2S/c24-17-13(18(25)20(27)21(28)19(17)26)8-16(33)31-23-22(15-2-1-7-34-15)30-14(9-29-23)12-5-3-11(10-32)4-6-12/h1-7,9,32H,8,10H2,(H,29,31,33).
What are the key properties of N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 491.44 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 123765022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).