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

C32H38F2N8O6S — CID 67009328

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]piperidine-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)cc2N2CCCCC2C(=O)O)CC1
InChIInChI=1S/C32H38F2N8O6S/c1-32(2)27-23(17-42(32)49(47,48)20-13-18(33)12-19(34)14-20)29(38-37-27)36-30(44)22-16-26(41-7-5-4-6-24(41)31(45)46)25(15-21(22)28(35)43)40-10-8-39(3)9-11-40/h12-16,24H,4-11,17H2,1-3H3,(H2,35,43)(H,45,46)(H2,36,37,38,44)
InChIKeyHUBYQJMEFYJTQQ-UHFFFAOYSA-N
MW700.77 g/mol
LogP2.67
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]piperidine-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]piperidine-2-carboxylic acid (PubChem CID 67009328) has the molecular formula C32H38F2N8O6S and a molecular weight of 700.77 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]piperidine-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]piperidine-2-carboxylic acid
PubChem CID67009328
Molecular FormulaC32H38F2N8O6S
Molecular Weight700.77 g/mol
Exact Mass700.26
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]piperidine-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)cc2N2CCCCC2C(=O)O)CC1
InChIInChI=1S/C32H38F2N8O6S/c1-32(2)27-23(17-42(32)49(47,48)20-13-18(33)12-19(34)14-20)29(38-37-27)36-30(44)22-16-26(41-7-5-4-6-24(41)31(45)46)25(15-21(22)28(35)43)40-10-8-39(3)9-11-40/h12-16,24H,4-11,17H2,1-3H3,(H2,35,43)(H,45,46)(H2,36,37,38,44)
InChIKeyHUBYQJMEFYJTQQ-UHFFFAOYSA-N
XLogP2.67
TPSA185.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.77
LogP ≤ 52.67
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]piperidine-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]piperidine-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]piperidine-2-carboxylic acid (CID 67009328) 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]piperidine-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]piperidine-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]piperidine-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)cc2N2CCCCC2C(=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]piperidine-2-carboxylic acid?
The InChIKey is HUBYQJMEFYJTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N8O6S/c1-32(2)27-23(17-42(32)49(47,48)20-13-18(33)12-19(34)14-20)29(38-37-27)36-30(44)22-16-26(41-7-5-4-6-24(41)31(45)46)25(15-21(22)28(35)43)40-10-8-39(3)9-11-40/h12-16,24H,4-11,17H2,1-3H3,(H2,35,43)(H,45,46)(H2,36,37,38,44).
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]piperidine-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]piperidine-2-carboxylic acid has a molecular weight of 700.77 g/mol, XLogP of 2.67, 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]piperidine-2-carboxylic acid is sourced from PubChem (CID 67009328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).