N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide

C27H32F2N6O4S — CID 16665526

About N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide (PubChem CID 16665526) has the molecular formula C27H32F2N6O4S and a molecular weight of 574.65 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 16665526
• Molecular Formula: C27H32F2N6O4S
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.22
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide
• SMILES: CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC2CCOCC2)c1
• InChI: InChI=1S/C27H32F2N6O4S/c1-27(2)24-22(15-35(27)40(37,38)20-12-16(28)11-17(29)13-20)25(33-32-24)31-26(36)21-6-5-19(34(3)4)14-23(21)30-18-7-9-39-10-8-18/h5-6,11-14,18,30H,7-10,15H2,1-4H3,(H2,31,32,33,36)
• InChIKey: BYRFSKYDWNIUGR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide (CID 16665526) is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide is CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC2CCOCC2)c1.

What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide?

The InChIKey is BYRFSKYDWNIUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O4S/c1-27(2)24-22(15-35(27)40(37,38)20-12-16(28)11-17(29)13-20)25(33-32-24)31-26(36)21-6-5-19(34(3)4)14-23(21)30-18-7-9-39-10-8-18/h5-6,11-14,18,30H,7-10,15H2,1-4H3,(H2,31,32,33,36).

What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide?

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide has a molecular weight of 574.65 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 16665526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).