[3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C20H24F2N4O4 — CID 139465763

IUPAC[3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc([C@](O)(CO)C(F)F)cc1-c1cnc(N)c(C(=O)N2CCC[C@@H]2CO)n1
InChIInChI=1S/C20H24F2N4O4/c1-11-4-5-12(20(30,10-28)19(21)22)7-14(11)15-8-24-17(23)16(25-15)18(29)26-6-2-3-13(26)9-27/h4-5,7-8,13,19,27-28,30H,2-3,6,9-10H2,1H3,(H2,23,24)/t13-,20-/m1/s1
InChIKeyBAHHZBALSVQCMS-ZUOKHONESA-N
MW422.43 g/mol
LogP1.08
Rot. Bonds6

About [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 139465763) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID139465763
Molecular FormulaC20H24F2N4O4
Molecular Weight422.43 g/mol
Exact Mass422.18
IUPAC Name[3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc([C@](O)(CO)C(F)F)cc1-c1cnc(N)c(C(=O)N2CCC[C@@H]2CO)n1
InChIInChI=1S/C20H24F2N4O4/c1-11-4-5-12(20(30,10-28)19(21)22)7-14(11)15-8-24-17(23)16(25-15)18(29)26-6-2-3-13(26)9-27/h4-5,7-8,13,19,27-28,30H,2-3,6,9-10H2,1H3,(H2,23,24)/t13-,20-/m1/s1
InChIKeyBAHHZBALSVQCMS-ZUOKHONESA-N
XLogP1.08
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-(trideuteriomethyl)phenyl]pyrazine-2-carboxylic acid
CID 139465791
2-[3-[5-amino-6-[2-(methoxymethyl)azetidine-1-carbonyl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 156514195
2-[3-[5-amino-6-(2,2-dimethylazetidine-1-carbonyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 150751838
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
3-amino-N-[(3S,4R)-3-hydroxyoxan-4-yl]-6-[2-(trideuteriomethyl)-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide
CID 151809863
(4-amino-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94007740
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazine-2-carboxamide
CID 156514188
(2,6-difluoro-3-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 82815937
(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210096
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
(5-amino-2-methyl-3-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 61039382

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 139465763) is [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1ccc([C@](O)(CO)C(F)F)cc1-c1cnc(N)c(C(=O)N2CCC[C@@H]2CO)n1.
What is the InChIKey of [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BAHHZBALSVQCMS-ZUOKHONESA-N. The full InChI is InChI=1S/C20H24F2N4O4/c1-11-4-5-12(20(30,10-28)19(21)22)7-14(11)15-8-24-17(23)16(25-15)18(29)26-6-2-3-13(26)9-27/h4-5,7-8,13,19,27-28,30H,2-3,6,9-10H2,1H3,(H2,23,24)/t13-,20-/m1/s1.
What are the key properties of [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 422.43 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-[5-[(2S)-1,1-difluoro-2,3-dihydroxypropan-2-yl]-2-methylphenyl]pyrazin-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 139465763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).