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

C31H32F2N8O6S — CID 67008838

IUPAC1-[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
SMILESCN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)cc2-n2cccc2C(=O)O)CC1
InChIInChI=1S/C31H32F2N8O6S/c1-31(2)26-22(16-41(31)48(46,47)19-12-17(32)11-18(33)13-19)28(37-36-26)35-29(43)21-15-25(40-6-4-5-23(40)30(44)45)24(14-20(21)27(34)42)39-9-7-38(3)8-10-39/h4-6,11-15H,7-10,16H2,1-3H3,(H2,34,42)(H,44,45)(H2,35,36,37,43)
InChIKeyQWXJSQCEKZHUNI-UHFFFAOYSA-N
MW682.71 g/mol
LogP2.72
Rot. Bonds8

About 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

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 (PubChem CID 67008838) has the molecular formula C31H32F2N8O6S and a molecular weight of 682.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67008838
Molecular FormulaC31H32F2N8O6S
Molecular Weight682.71 g/mol
Exact Mass682.21
IUPAC Name1-[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
SMILESCN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)cc2-n2cccc2C(=O)O)CC1
InChIInChI=1S/C31H32F2N8O6S/c1-31(2)26-22(16-41(31)48(46,47)19-12-17(32)11-18(33)13-19)28(37-36-26)35-29(43)21-15-25(40-6-4-5-23(40)30(44)45)24(14-20(21)27(34)42)39-9-7-38(3)8-10-39/h4-6,11-15H,7-10,16H2,1-3H3,(H2,34,42)(H,44,45)(H2,35,36,37,43)
InChIKeyQWXJSQCEKZHUNI-UHFFFAOYSA-N
XLogP2.72
TPSA186.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.71
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2cc(C(N)=O)c(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)cc2-n2cccc2C(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is QWXJSQCEKZHUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N8O6S/c1-31(2)26-22(16-41(31)48(46,47)19-12-17(32)11-18(33)13-19)28(37-36-26)35-29(43)21-15-25(40-6-4-5-23(40)30(44)45)24(14-20(21)27(34)42)39-9-7-38(3)8-10-39/h4-6,11-15H,7-10,16H2,1-3H3,(H2,34,42)(H,44,45)(H2,35,36,37,43).
What are the key properties of 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?
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 has a molecular weight of 682.71 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67008838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).