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

C23H31ClFN5O2S — CID 135195488

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

N-(2-chloro-3-fluoro-6-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 135195488) has the molecular formula C23H31ClFN5O2S and a molecular weight of 496.05 g/mol. Its IUPAC name is N-(2-chloro-3-fluoro-6-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-3-fluoro-6-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 135195488
• Molecular Formula: C23H31ClFN5O2S
• Molecular Weight: 496.05 g/mol
• Exact Mass: 495.19
• IUPAC Name: N-(2-chloro-3-fluoro-6-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: Cc1ccc(F)c(Cl)c1NC(=O)N1Cc2c(NC(=O)C3(S(C)(C)C)CCC3)n[nH]c2C1(C)C
• InChI: InChI=1S/C23H31ClFN5O2S/c1-13-8-9-15(25)16(24)17(13)26-21(32)30-12-14-18(22(30,2)3)28-29-19(14)27-20(31)23(10-7-11-23)33(4,5)6/h8-9H,7,10-12H2,1-6H3,(H,26,32)(H2,27,28,29,31)
• InChIKey: AHMJYROQHCTMRT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.05
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-fluoro-6-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-(2-chloro-3-fluoro-6-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 135195488) is N-(2-chloro-3-fluoro-6-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-(2-chloro-3-fluoro-6-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-(2-chloro-3-fluoro-6-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is Cc1ccc(F)c(Cl)c1NC(=O)N1Cc2c(NC(=O)C3(S(C)(C)C)CCC3)n[nH]c2C1(C)C.

What is the InChIKey of N-(2-chloro-3-fluoro-6-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is AHMJYROQHCTMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN5O2S/c1-13-8-9-15(25)16(24)17(13)26-21(32)30-12-14-18(22(30,2)3)28-29-19(14)27-20(31)23(10-7-11-23)33(4,5)6/h8-9H,7,10-12H2,1-6H3,(H,26,32)(H2,27,28,29,31).

What are the key properties of N-(2-chloro-3-fluoro-6-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

N-(2-chloro-3-fluoro-6-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 496.05 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-fluoro-6-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 135195488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).