1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid

C31H34N8O6S — CID 67009642

IUPAC1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid
SMILESCN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3ccccc3)C4(C)C)cc2-n2cccc2C(=O)O)CC1
InChIInChI=1S/C31H34N8O6S/c1-31(2)26-22(18-39(31)46(44,45)19-8-5-4-6-9-19)28(35-34-26)33-29(41)21-17-25(38-11-7-10-23(38)30(42)43)24(16-20(21)27(32)40)37-14-12-36(3)13-15-37/h4-11,16-17H,12-15,18H2,1-3H3,(H2,32,40)(H,42,43)(H2,33,34,35,41)
InChIKeyJUBLTAPYBPVOFO-UHFFFAOYSA-N
MW646.73 g/mol
LogP2.44
Rot. Bonds8

About 1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid

1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 67009642) has the molecular formula C31H34N8O6S and a molecular weight of 646.73 g/mol. Its IUPAC name is 1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid
PubChem CID67009642
Molecular FormulaC31H34N8O6S
Molecular Weight646.73 g/mol
Exact Mass646.23
IUPAC Name1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid
SMILESCN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3ccccc3)C4(C)C)cc2-n2cccc2C(=O)O)CC1
InChIInChI=1S/C31H34N8O6S/c1-31(2)26-22(18-39(31)46(44,45)19-8-5-4-6-9-19)28(35-34-26)33-29(41)21-17-25(38-11-7-10-23(38)30(42)43)24(16-20(21)27(32)40)37-14-12-36(3)13-15-37/h4-11,16-17H,12-15,18H2,1-3H3,(H2,32,40)(H,42,43)(H2,33,34,35,41)
InChIKeyJUBLTAPYBPVOFO-UHFFFAOYSA-N
XLogP2.44
TPSA186.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.73
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid
CID 67008838
1-[4-carbamoyl-3-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid
CID 87235202
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid
CID 67010162
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-2-carboxylic acid
CID 67009328
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid
CID 67009961
2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 68985303
1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide
CID 67493431
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 67008852
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid
CID 67201684
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrole-3-carboxylic acid
CID 67201332
N-[5-(3-fluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-morpholin-4-ylbenzamide
CID 24751046
N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
CID 24752737

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid (CID 67009642) is 1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid is CN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3ccccc3)C4(C)C)cc2-n2cccc2C(=O)O)CC1.
What is the InChIKey of 1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is JUBLTAPYBPVOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O6S/c1-31(2)26-22(18-39(31)46(44,45)19-8-5-4-6-9-19)28(35-34-26)33-29(41)21-17-25(38-11-7-10-23(38)30(42)43)24(16-20(21)27(32)40)37-14-12-36(3)13-15-37/h4-11,16-17H,12-15,18H2,1-3H3,(H2,32,40)(H,42,43)(H2,33,34,35,41).
What are the key properties of 1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid?
1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 646.73 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-(benzenesulfonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-4-carbamoyl-2-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67009642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).