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

C22H29ClFN5O2S — CID 135195429

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

N-(2-chloro-5-fluorophenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 135195429) has the molecular formula C22H29ClFN5O2S and a molecular weight of 482.03 g/mol. Its IUPAC name is N-(2-chloro-5-fluorophenyl)-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-5-fluorophenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 135195429
• Molecular Formula: C22H29ClFN5O2S
• Molecular Weight: 482.03 g/mol
• Exact Mass: 481.17
• IUPAC Name: N-(2-chloro-5-fluorophenyl)-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)Nc1cc(F)ccc1Cl
• InChI: InChI=1S/C22H29ClFN5O2S/c1-21(2)17-14(12-29(21)20(31)25-16-11-13(24)7-8-15(16)23)18(28-27-17)26-19(30)22(9-6-10-22)32(3,4)5/h7-8,11H,6,9-10,12H2,1-5H3,(H,25,31)(H2,26,27,28,30)
• InChIKey: BROOCZKUXWDTOK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.03
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluorophenyl)-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-5-fluorophenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 135195429) is N-(2-chloro-5-fluorophenyl)-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-5-fluorophenyl)-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-5-fluorophenyl)-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)Nc1cc(F)ccc1Cl.

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

The InChIKey is BROOCZKUXWDTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5O2S/c1-21(2)17-14(12-29(21)20(31)25-16-11-13(24)7-8-15(16)23)18(28-27-17)26-19(30)22(9-6-10-22)32(3,4)5/h7-8,11H,6,9-10,12H2,1-5H3,(H,25,31)(H2,26,27,28,30).

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

N-(2-chloro-5-fluorophenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 482.03 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-5-fluorophenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 135195429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).