N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide

C30H34F2N6O6S — CID 16665525

About N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide (PubChem CID 16665525) has the molecular formula C30H34F2N6O6S and a molecular weight of 644.70 g/mol. Its IUPAC name is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide
• PubChem CID: 16665525
• Molecular Formula: C30H34F2N6O6S
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.22
• IUPAC Name: N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide
• SMILES: CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3NC(=O)C3CCOCC3)c2CN1S(=O)(=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C30H34F2N6O6S/c1-30(2)26-24(17-38(30)45(41,42)22-14-19(31)13-20(32)15-22)27(36-35-26)34-29(40)23-4-3-21(37-7-11-44-12-8-37)16-25(23)33-28(39)18-5-9-43-10-6-18/h3-4,13-16,18H,5-12,17H2,1-2H3,(H,33,39)(H2,34,35,36,40)
• InChIKey: DAUPFYGLWCJHEQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 145.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide?

The IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide (CID 16665525) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide.

What is the SMILES notation for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide?

The canonical SMILES for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide is CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3NC(=O)C3CCOCC3)c2CN1S(=O)(=O)c1cc(F)cc(F)c1.

What is the InChIKey of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide?

The InChIKey is DAUPFYGLWCJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O6S/c1-30(2)26-24(17-38(30)45(41,42)22-14-19(31)13-20(32)15-22)27(36-35-26)34-29(40)23-4-3-21(37-7-11-44-12-8-37)16-25(23)33-28(39)18-5-9-43-10-6-18/h3-4,13-16,18H,5-12,17H2,1-2H3,(H,33,39)(H2,34,35,36,40).

What are the key properties of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide?

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide has a molecular weight of 644.70 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 16665525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).