4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C22H25FN6O3S — CID 24751473

IUPAC4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCN(C)CCNc1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cccc(F)c2)C3)cc1
InChIInChI=1S/C22H25FN6O3S/c1-28(2)11-10-24-17-8-6-15(7-9-17)22(30)25-21-19-13-29(14-20(19)26-27-21)33(31,32)18-5-3-4-16(23)12-18/h3-9,12,24H,10-11,13-14H2,1-2H3,(H2,25,26,27,30)
InChIKeyZRLJUVBYNZXQEC-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.48
Rot. Bonds8

About 4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 24751473) has the molecular formula C22H25FN6O3S and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID24751473
Molecular FormulaC22H25FN6O3S
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC Name4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCN(C)CCNc1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cccc(F)c2)C3)cc1
InChIInChI=1S/C22H25FN6O3S/c1-28(2)11-10-24-17-8-6-15(7-9-17)22(30)25-21-19-13-29(14-20(19)26-27-21)33(31,32)18-5-3-4-16(23)12-18/h3-9,12,24H,10-11,13-14H2,1-2H3,(H2,25,26,27,30)
InChIKeyZRLJUVBYNZXQEC-UHFFFAOYSA-N
XLogP2.48
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-[2-(dimethylamino)ethylamino]phenyl]-1H-pyrrole-3-carboxamide
CID 67201800
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
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide
CID 67493798
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-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide
CID 67493702
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-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[1-(dimethylamino)propan-2-ylamino]-2-(oxan-4-ylamino)benzamide
CID 16665862
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-methoxybenzamide
CID 67493797
2-(aminomethyl)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 67203186

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 24751473) is 4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is CN(C)CCNc1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cccc(F)c2)C3)cc1.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is ZRLJUVBYNZXQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3S/c1-28(2)11-10-24-17-8-6-15(7-9-17)22(30)25-21-19-13-29(14-20(19)26-27-21)33(31,32)18-5-3-4-16(23)12-18/h3-9,12,24H,10-11,13-14H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 472.55 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 24751473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).