2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C28H34F2N8O4S — CID 68985303

IUPAC2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCC(N)C(=O)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C
InChIInChI=1S/C28H34F2N8O4S/c1-16(31)26(39)32-23-14-19(37-9-7-36(4)8-10-37)5-6-21(23)27(40)33-25-22-15-38(28(2,3)24(22)34-35-25)43(41,42)20-12-17(29)11-18(30)13-20/h5-6,11-14,16H,7-10,15,31H2,1-4H3,(H,32,39)(H2,33,34,35,40)
InChIKeyGFERBHBFOHOXPE-UHFFFAOYSA-N
MW616.70 g/mol
LogP2.42
Rot. Bonds7

About 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 68985303) has the molecular formula C28H34F2N8O4S and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID68985303
Molecular FormulaC28H34F2N8O4S
Molecular Weight616.70 g/mol
Exact Mass616.24
IUPAC Name2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCC(N)C(=O)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C
InChIInChI=1S/C28H34F2N8O4S/c1-16(31)26(39)32-23-14-19(37-9-7-36(4)8-10-37)5-6-21(23)27(40)33-25-22-15-38(28(2,3)24(22)34-35-25)43(41,42)20-12-17(29)11-18(30)13-20/h5-6,11-14,16H,7-10,15,31H2,1-4H3,(H,32,39)(H2,33,34,35,40)
InChIKeyGFERBHBFOHOXPE-UHFFFAOYSA-N
XLogP2.42
TPSA156.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.70
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge

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Related Compounds

2-[[(2R)-2-aminopropanoyl]amino]-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67200692
N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine
CID 143485312
N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-2-(ethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 67202961
1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide
CID 67493431
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]morpholine-4-carboxamide
CID 67201836
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 67202632
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 67201894
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
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
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
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-methoxyphenyl]-1-methylpyrrolidine-2-carboxamide
CID 143485311
N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1-methylpyrrole-2-carboxamide
CID 58524113

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 68985303) is 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CC(N)C(=O)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C.
What is the InChIKey of 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is GFERBHBFOHOXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O4S/c1-16(31)26(39)32-23-14-19(37-9-7-36(4)8-10-37)5-6-21(23)27(40)33-25-22-15-38(28(2,3)24(22)34-35-25)43(41,42)20-12-17(29)11-18(30)13-20/h5-6,11-14,16H,7-10,15,31H2,1-4H3,(H,32,39)(H2,33,34,35,40).
What are the key properties of 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 616.70 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68985303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).