[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone

C25H24BrN5O3S — CID 163283100

IUPAC[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCN[C@H]1CCN(C(=O)c2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Br)nc34)cc2)C1
InChIInChI=1S/C25H24BrN5O3S/c1-16-3-9-20(10-4-16)35(33,34)31-15-21(23-24(31)28-13-22(26)29-23)17-5-7-18(8-6-17)25(32)30-12-11-19(14-30)27-2/h3-10,13,15,19,27H,11-12,14H2,1-2H3/t19-/m0/s1
InChIKeyFDIASUOUQVIMGV-IBGZPJMESA-N
MW554.47 g/mol
LogP3.84
Rot. Bonds5

About [4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone

[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 163283100) has the molecular formula C25H24BrN5O3S and a molecular weight of 554.47 g/mol. Its IUPAC name is [4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID163283100
Molecular FormulaC25H24BrN5O3S
Molecular Weight554.47 g/mol
Exact Mass553.08
IUPAC Name[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCN[C@H]1CCN(C(=O)c2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Br)nc34)cc2)C1
InChIInChI=1S/C25H24BrN5O3S/c1-16-3-9-20(10-4-16)35(33,34)31-15-21(23-24(31)28-13-22(26)29-23)17-5-7-18(8-6-17)25(32)30-12-11-19(14-30)27-2/h3-10,13,15,19,27H,11-12,14H2,1-2H3/t19-/m0/s1
InChIKeyFDIASUOUQVIMGV-IBGZPJMESA-N
XLogP3.84
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119491898
4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
CID 163283092
(4-bromophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466873
[3-(methylamino)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119413830
[3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119413882
[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 67023311
(1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 156778039
[3-(methylamino)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 104671679
N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175087120
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 171755920

Frequently Asked Questions

What is the IUPAC name of [4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone (CID 163283100) is [4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone is CN[C@H]1CCN(C(=O)c2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Br)nc34)cc2)C1.
What is the InChIKey of [4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is FDIASUOUQVIMGV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24BrN5O3S/c1-16-3-9-20(10-4-16)35(33,34)31-15-21(23-24(31)28-13-22(26)29-23)17-5-7-18(8-6-17)25(32)30-12-11-19(14-30)27-2/h3-10,13,15,19,27H,11-12,14H2,1-2H3/t19-/m0/s1.
What are the key properties of [4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 554.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 163283100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).