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

C24H30FN5O3S — CID 135195385

About 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

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 (PubChem CID 135195385) has the molecular formula C24H30FN5O3S and a molecular weight of 487.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135195385
• Molecular Formula: C24H30FN5O3S
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.21
• IUPAC Name: 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
• SMILES: CC1(C)c2[nH]nc(NC(=O)C3(S(C)(C)C)CCC3)c2CN1C(=O)Nc1c(F)ccc2ccoc12
• InChI: InChI=1S/C24H30FN5O3S/c1-23(2)19-15(20(29-28-19)27-21(31)24(10-6-11-24)34(3,4)5)13-30(23)22(32)26-17-16(25)8-7-14-9-12-33-18(14)17/h7-9,12H,6,10-11,13H2,1-5H3,(H,26,32)(H2,27,28,29,31)
• InChIKey: XBKKISRRXFJXNE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)c2[nH]nc(NC(=O)C3(S(C)(C)C)CCC3)c2CN1C(=O)Nc1c(F)ccc2ccoc12.

What is the InChIKey of 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?

The InChIKey is XBKKISRRXFJXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3S/c1-23(2)19-15(20(29-28-19)27-21(31)24(10-6-11-24)34(3,4)5)13-30(23)22(32)26-17-16(25)8-7-14-9-12-33-18(14)17/h7-9,12H,6,10-11,13H2,1-5H3,(H,26,32)(H2,27,28,29,31).

What are the key properties of 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?

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 has a molecular weight of 487.60 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135195385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).