4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C26H31FN6O3S — CID 68989242

IUPAC4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC(C)(C)N1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cccc(F)c3)C4)cc2)CC1
InChIInChI=1S/C26H31FN6O3S/c1-26(2,3)32-13-11-31(12-14-32)20-9-7-18(8-10-20)25(34)28-24-22-16-33(17-23(22)29-30-24)37(35,36)21-6-4-5-19(27)15-21/h4-10,15H,11-14,16-17H2,1-3H3,(H2,28,29,30,34)
InChIKeyDNRNLKNZNNZWEG-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.43
Rot. Bonds5

About 4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 68989242) has the molecular formula C26H31FN6O3S and a molecular weight of 526.64 g/mol. Its IUPAC name is 4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID68989242
Molecular FormulaC26H31FN6O3S
Molecular Weight526.64 g/mol
Exact Mass526.22
IUPAC Name4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC(C)(C)N1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cccc(F)c3)C4)cc2)CC1
InChIInChI=1S/C26H31FN6O3S/c1-26(2,3)32-13-11-31(12-14-32)20-9-7-18(8-10-20)25(34)28-24-22-16-33(17-23(22)29-30-24)37(35,36)21-6-4-5-19(27)15-21/h4-10,15H,11-14,16-17H2,1-3H3,(H2,28,29,30,34)
InChIKeyDNRNLKNZNNZWEG-UHFFFAOYSA-N
XLogP3.43
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 24751473
N-[5-(2-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24752029
N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
CID 24752737
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-(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
4-(4-methylpiperazin-1-yl)-N-(5-quinolin-8-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)benzamide
CID 24748175
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-[(3,4-difluorophenyl)sulfonimidoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 143531783
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
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]benzamide
CID 67201605

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 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) is 4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is CC(C)(C)N1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cccc(F)c3)C4)cc2)CC1.
What is the InChIKey of 4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is DNRNLKNZNNZWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3S/c1-26(2,3)32-13-11-31(12-14-32)20-9-7-18(8-10-20)25(34)28-24-22-16-33(17-23(22)29-30-24)37(35,36)21-6-4-5-19(27)15-21/h4-10,15H,11-14,16-17H2,1-3H3,(H2,28,29,30,34).
What are the key properties of 4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 526.64 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 68989242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).