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

C28H32F2N6O5S — CID 16665524

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

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(dimethylamino)phenyl]oxane-4-carboxamide (PubChem CID 16665524) has the molecular formula C28H32F2N6O5S and a molecular weight of 602.66 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-(dimethylamino)phenyl]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-(dimethylamino)phenyl]oxane-4-carboxamide
• PubChem CID: 16665524
• Molecular Formula: C28H32F2N6O5S
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.21
• IUPAC Name: N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(dimethylamino)phenyl]oxane-4-carboxamide
• SMILES: CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC(=O)C2CCOCC2)c1
• InChI: InChI=1S/C28H32F2N6O5S/c1-28(2)24-22(15-36(28)42(39,40)20-12-17(29)11-18(30)13-20)25(34-33-24)32-27(38)21-6-5-19(35(3)4)14-23(21)31-26(37)16-7-9-41-10-8-16/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,31,37)(H2,32,33,34,38)
• InChIKey: ZOKKYOXYUBUWPY-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(dimethylamino)phenyl]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-(dimethylamino)phenyl]oxane-4-carboxamide (CID 16665524) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(dimethylamino)phenyl]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-(dimethylamino)phenyl]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-(dimethylamino)phenyl]oxane-4-carboxamide is CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC(=O)C2CCOCC2)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-(dimethylamino)phenyl]oxane-4-carboxamide?

The InChIKey is ZOKKYOXYUBUWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O5S/c1-28(2)24-22(15-36(28)42(39,40)20-12-17(29)11-18(30)13-20)25(34-33-24)32-27(38)21-6-5-19(35(3)4)14-23(21)31-26(37)16-7-9-41-10-8-16/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,31,37)(H2,32,33,34,38).

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-(dimethylamino)phenyl]oxane-4-carboxamide?

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(dimethylamino)phenyl]oxane-4-carboxamide has a molecular weight of 602.66 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(dimethylamino)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 16665524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).