N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine

C29H37F2N7O4S — CID 143485312

About N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine (PubChem CID 143485312) has the molecular formula C29H37F2N7O4S and a molecular weight of 617.72 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine
• PubChem CID: 143485312
• Molecular Formula: C29H37F2N7O4S
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.26
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine
• SMILES: C1CCNC1.CNc1cc(N2CCOCC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C
• InChI: InChI=1S/C25H28F2N6O4S.C4H9N/c1-25(2)22-20(14-33(25)38(35,36)18-11-15(26)10-16(27)12-18)23(31-30-22)29-24(34)19-5-4-17(13-21(19)28-3)32-6-8-37-9-7-32;1-2-4-5-3-1/h4-5,10-13,28H,6-9,14H2,1-3H3,(H2,29,30,31,34);5H,1-4H2
• InChIKey: UVVFVXAKLBARLQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 131.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
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]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine (CID 143485312) is N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine is C1CCNC1.CNc1cc(N2CCOCC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C.

What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine?

The InChIKey is UVVFVXAKLBARLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O4S.C4H9N/c1-25(2)22-20(14-33(25)38(35,36)18-11-15(26)10-16(27)12-18)23(31-30-22)29-24(34)19-5-4-17(13-21(19)28-3)32-6-8-37-9-7-32;1-2-4-5-3-1/h4-5,10-13,28H,6-9,14H2,1-3H3,(H2,29,30,31,34);5H,1-4H2.

What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine?

N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine has a molecular weight of 617.72 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 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]-2-(methylamino)-4-morpholin-4-ylbenzamide;pyrrolidine is sourced from PubChem (CID 143485312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).