2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide

C26H21F2N3O3 — CID 123478538

IUPAC2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide
SMILESO=C(Cc1ccc(F)c(F)c1)Nc1ncc(-c2ccc(CO)cc2)nc1C(O)c1ccccc1
InChIInChI=1S/C26H21F2N3O3/c27-20-11-8-17(12-21(20)28)13-23(33)31-26-24(25(34)19-4-2-1-3-5-19)30-22(14-29-26)18-9-6-16(15-32)7-10-18/h1-12,14,25,32,34H,13,15H2,(H,29,31,33)
InChIKeyDGDWLSOULRIMKR-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.18
Rot. Bonds7

About 2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide

2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide (PubChem CID 123478538) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide
PubChem CID123478538
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide
SMILESO=C(Cc1ccc(F)c(F)c1)Nc1ncc(-c2ccc(CO)cc2)nc1C(O)c1ccccc1
InChIInChI=1S/C26H21F2N3O3/c27-20-11-8-17(12-21(20)28)13-23(33)31-26-24(25(34)19-4-2-1-3-5-19)30-22(14-29-26)18-9-6-16(15-32)7-10-18/h1-12,14,25,32,34H,13,15H2,(H,29,31,33)
InChIKeyDGDWLSOULRIMKR-UHFFFAOYSA-N
XLogP4.18
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Coelenteramide
CID 448487
4-(3-amino-6-pyridin-4-ylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045402
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045421
4-(3-amino-6-((1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl)pyrazin-2-yl)-2-fluoro-N-((S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl)benzamide
CID 118046031
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118046098
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
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4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118046538
4-(3-amino-6-((1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl)pyrazin-2-yl)-2-fluoro-N-((S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl)benzamide
CID 118047042
2-[6-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 155568609
4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045210
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 118045559
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 118045839

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide?
The IUPAC name of 2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide (CID 123478538) is 2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide is O=C(Cc1ccc(F)c(F)c1)Nc1ncc(-c2ccc(CO)cc2)nc1C(O)c1ccccc1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide?
The InChIKey is DGDWLSOULRIMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c27-20-11-8-17(12-21(20)28)13-23(33)31-26-24(25(34)19-4-2-1-3-5-19)30-22(14-29-26)18-9-6-16(15-32)7-10-18/h1-12,14,25,32,34H,13,15H2,(H,29,31,33).
What are the key properties of 2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide?
2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide has a molecular weight of 461.47 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide is sourced from PubChem (CID 123478538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).