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

C23H32FN5O2S — CID 135195422

IUPACN-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCc1c(F)cccc1NC(=O)N1Cc2c(NC(=O)C3(S(C)(C)C)CCC3)n[nH]c2C1(C)C
InChIInChI=1S/C23H32FN5O2S/c1-14-16(24)9-7-10-17(14)25-21(31)29-13-15-18(22(29,2)3)27-28-19(15)26-20(30)23(11-8-12-23)32(4,5)6/h7,9-10H,8,11-13H2,1-6H3,(H,25,31)(H2,26,27,28,30)
InChIKeySXFPTDRKOWGECY-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.70
Rot. Bonds4

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

N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 135195422) has the molecular formula C23H32FN5O2S and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID135195422
Molecular FormulaC23H32FN5O2S
Molecular Weight461.61 g/mol
Exact Mass461.23
IUPAC NameN-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCc1c(F)cccc1NC(=O)N1Cc2c(NC(=O)C3(S(C)(C)C)CCC3)n[nH]c2C1(C)C
InChIInChI=1S/C23H32FN5O2S/c1-14-16(24)9-7-10-17(14)25-21(31)29-13-15-18(22(29,2)3)27-28-19(15)26-20(30)23(11-8-12-23)32(4,5)6/h7,9-10H,8,11-13H2,1-6H3,(H,25,31)(H2,26,27,28,30)
InChIKeySXFPTDRKOWGECY-UHFFFAOYSA-N
XLogP4.70
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 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) is N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is Cc1c(F)cccc1NC(=O)N1Cc2c(NC(=O)C3(S(C)(C)C)CCC3)n[nH]c2C1(C)C.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is SXFPTDRKOWGECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O2S/c1-14-16(24)9-7-10-17(14)25-21(31)29-13-15-18(22(29,2)3)27-28-19(15)26-20(30)23(11-8-12-23)32(4,5)6/h7,9-10H,8,11-13H2,1-6H3,(H,25,31)(H2,26,27,28,30).
What are the key properties of N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 135195422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).