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

C29H34F2N6O5S — CID 16665527

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

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide (PubChem CID 16665527) has the molecular formula C29H34F2N6O5S and a molecular weight of 616.69 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-morpholin-4-yl-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-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
• PubChem CID: 16665527
• Molecular Formula: C29H34F2N6O5S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.23
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
• SMILES: CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3NC3CCOCC3)c2CN1S(=O)(=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C29H34F2N6O5S/c1-29(2)26-24(17-37(29)43(39,40)22-14-18(30)13-19(31)15-22)27(35-34-26)33-28(38)23-4-3-21(36-7-11-42-12-8-36)16-25(23)32-20-5-9-41-10-6-20/h3-4,13-16,20,32H,5-12,17H2,1-2H3,(H2,33,34,35,38)
• InChIKey: VGUATLUKCJKEPC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 128.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-morpholin-4-yl-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-morpholin-4-yl-2-(oxan-4-ylamino)benzamide (CID 16665527) is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-2-(oxan-4-ylamino)benzamide is CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3NC3CCOCC3)c2CN1S(=O)(=O)c1cc(F)cc(F)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-morpholin-4-yl-2-(oxan-4-ylamino)benzamide?

The InChIKey is VGUATLUKCJKEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O5S/c1-29(2)26-24(17-37(29)43(39,40)22-14-18(30)13-19(31)15-22)27(35-34-26)33-28(38)23-4-3-21(36-7-11-42-12-8-36)16-25(23)32-20-5-9-41-10-6-20/h3-4,13-16,20,32H,5-12,17H2,1-2H3,(H2,33,34,35,38).

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-morpholin-4-yl-2-(oxan-4-ylamino)benzamide?

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide has a molecular weight of 616.69 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-morpholin-4-yl-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 16665527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).