N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide

C24H25F3N6O3S — CID 24752737

IUPACN-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3ccccc3)C4)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H25F3N6O3S/c1-31-9-11-32(12-10-31)16-7-8-18(20(13-16)24(25,26)27)23(34)28-22-19-14-33(15-21(19)29-30-22)37(35,36)17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H2,28,29,30,34)
InChIKeyJPEIJQWESVJNNF-UHFFFAOYSA-N
MW534.56 g/mol
LogP3.14
Rot. Bonds5

About N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide

N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide (PubChem CID 24752737) has the molecular formula C24H25F3N6O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
PubChem CID24752737
Molecular FormulaC24H25F3N6O3S
Molecular Weight534.56 g/mol
Exact Mass534.17
IUPAC NameN-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3ccccc3)C4)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H25F3N6O3S/c1-31-9-11-32(12-10-31)16-7-8-18(20(13-16)24(25,26)27)23(34)28-22-19-14-33(15-21(19)29-30-22)37(35,36)17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H2,28,29,30,34)
InChIKeyJPEIJQWESVJNNF-UHFFFAOYSA-N
XLogP3.14
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24752029
2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 68987052
2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67494269
4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 68989242
2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67203428
3-[[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]methyl]piperidine-1-carboxylic acid
CID 172775945
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 67201685
N-[5-(3-chlorothiophen-2-yl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24751470
N-[5-(4-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24748071
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 16665788
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67493689
N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]benzamide
CID 68984986

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide (CID 24752737) is N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3ccccc3)C4)c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is JPEIJQWESVJNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3S/c1-31-9-11-32(12-10-31)16-7-8-18(20(13-16)24(25,26)27)23(34)28-22-19-14-33(15-21(19)29-30-22)37(35,36)17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H2,28,29,30,34).
What are the key properties of N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide?
N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 534.56 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 24752737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).