N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C22H32BrN5O2S — CID 135195388

IUPACN-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCc1cccc(Br)c1NC(=O)N1Cc2c(NC(=O)C(C)(C)S(C)(C)C)n[nH]c2C1(C)C
InChIInChI=1S/C22H32BrN5O2S/c1-13-10-9-11-15(23)16(13)24-20(30)28-12-14-17(21(28,2)3)26-27-18(14)25-19(29)22(4,5)31(6,7)8/h9-11H,12H2,1-8H3,(H,24,30)(H2,25,26,27,29)
InChIKeyJNGJQLVBIWICSE-UHFFFAOYSA-N
MW510.50 g/mol
LogP5.17
Rot. Bonds4

About N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 135195388) has the molecular formula C22H32BrN5O2S and a molecular weight of 510.50 g/mol. Its IUPAC name is N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID135195388
Molecular FormulaC22H32BrN5O2S
Molecular Weight510.50 g/mol
Exact Mass509.15
IUPAC NameN-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCc1cccc(Br)c1NC(=O)N1Cc2c(NC(=O)C(C)(C)S(C)(C)C)n[nH]c2C1(C)C
InChIInChI=1S/C22H32BrN5O2S/c1-13-10-9-11-15(23)16(13)24-20(30)28-12-14-17(21(28,2)3)26-27-18(14)25-19(29)22(4,5)31(6,7)8/h9-11H,12H2,1-8H3,(H,24,30)(H2,25,26,27,29)
InChIKeyJNGJQLVBIWICSE-UHFFFAOYSA-N
XLogP5.17
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide with MolForge

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Related Compounds

1-N-[5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 24948455
N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 135195422
N-(2,6-dimethoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947700
4-N-[5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-(1-methylpiperidin-4-yl)benzene-1,4-dicarboxamide
CID 24948453
N-(6-fluoro-1-benzofuran-7-yl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 135195385
N-(2-chloro-5-fluorophenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 135195429
3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015722
N-[(1S)-2-amino-1-phenylethyl]-3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015616
N-(2-chloro-5-methoxyphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 135195386
6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(2-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947513
N-(2-methoxyphenyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 24947511
N-[6,6-dimethyl-5-(piperidine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
CID 10407738

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 135195388) is N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is Cc1cccc(Br)c1NC(=O)N1Cc2c(NC(=O)C(C)(C)S(C)(C)C)n[nH]c2C1(C)C.
What is the InChIKey of N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is JNGJQLVBIWICSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN5O2S/c1-13-10-9-11-15(23)16(13)24-20(30)28-12-14-17(21(28,2)3)26-27-18(14)25-19(29)22(4,5)31(6,7)8/h9-11H,12H2,1-8H3,(H,24,30)(H2,25,26,27,29).
What are the key properties of N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 510.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-methylphenyl)-6,6-dimethyl-3-[[2-methyl-2-(trimethyl-λ4-sulfanyl)propanoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 135195388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).