[2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C22H26N4O4S — CID 71208739

IUPAC[2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCCC4CO)c3n2)cc1
InChIInChI=1S/C22H26N4O4S/c1-14(2)31(29,30)17-8-6-15(7-9-17)19-12-24-21-20(25-19)18(11-23-21)22(28)26-10-4-3-5-16(26)13-27/h6-9,11-12,14,16,27H,3-5,10,13H2,1-2H3,(H,23,24)
InChIKeyFZEZGRZKHOLQLU-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.79
Rot. Bonds5

About [2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

[2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 71208739) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID71208739
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name[2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCCC4CO)c3n2)cc1
InChIInChI=1S/C22H26N4O4S/c1-14(2)31(29,30)17-8-6-15(7-9-17)19-12-24-21-20(25-19)18(11-23-21)22(28)26-10-4-3-5-16(26)13-27/h6-9,11-12,14,16,27H,3-5,10,13H2,1-2H3,(H,23,24)
InChIKeyFZEZGRZKHOLQLU-UHFFFAOYSA-N
XLogP2.79
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-thiophen-2-yl-3H-imidazo[4,5-b]pyridine-7-carboxylic acid [2-(4-ethanesulfonylamino-phenyl)-ethyl]-amide
CID 24782785
N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-2-thiophen-3-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 57766675
N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-2-phenyl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 57766769
N-[2-[4-(methanesulfonamido)phenyl]ethyl]-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 57766788
2-(6-fluoro-1-(3-(methylsulfonyl)propyl)-1H-indazol-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[3,2-b]pyrazine-7-carboxamide
CID 71279507
2-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]-N-[(3S)-piperidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49856825
N-tert-butyl-2-(3-(methylsulfonyl)phenylamino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 73295275
N-tert-butyl-2-(4-(methylsulfonyl)phenylamino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 73295614
N-tert-butyl-2-(5-(methylsulfonyl)pyridin-3-ylamino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 73295779
N-tert-butyl-2-(2-(methylsulfonyl)pyridin-4-ylamino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 73295780
N-tert-butyl-2-(6-(methylsulfonyl)pyridin-3-ylamino)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 73295949
N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide
CID 90683730

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of [2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 71208739) is [2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for [2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCCC4CO)c3n2)cc1.
What is the InChIKey of [2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is FZEZGRZKHOLQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-14(2)31(29,30)17-8-6-15(7-9-17)19-12-24-21-20(25-19)18(11-23-21)22(28)26-10-4-3-5-16(26)13-27/h6-9,11-12,14,16,27H,3-5,10,13H2,1-2H3,(H,23,24).
What are the key properties of [2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
[2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 442.54 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)piperidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 71208739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).