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

C25H22F2N6O4S — CID 16665446

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

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 16665446) has the molecular formula C25H22F2N6O4S and a molecular weight of 540.55 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]phenyl]-1H-pyrrole-3-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]phenyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 16665446
• Molecular Formula: C25H22F2N6O4S
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]phenyl]-1H-pyrrole-3-carboxamide
• SMILES: CC1(C)c2[nH]nc(NC(=O)c3ccccc3NC(=O)c3cc[nH]c3)c2CN1S(=O)(=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C25H22F2N6O4S/c1-25(2)21-19(13-33(25)38(36,37)17-10-15(26)9-16(27)11-17)22(32-31-21)30-24(35)18-5-3-4-6-20(18)29-23(34)14-7-8-28-12-14/h3-12,28H,13H2,1-2H3,(H,29,34)(H2,30,31,32,35)
• InChIKey: YWMUVGSIGJYGDG-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 140.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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]phenyl]-1H-pyrrole-3-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]phenyl]-1H-pyrrole-3-carboxamide (CID 16665446) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]phenyl]-1H-pyrrole-3-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]phenyl]-1H-pyrrole-3-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]phenyl]-1H-pyrrole-3-carboxamide is CC1(C)c2[nH]nc(NC(=O)c3ccccc3NC(=O)c3cc[nH]c3)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]phenyl]-1H-pyrrole-3-carboxamide?

The InChIKey is YWMUVGSIGJYGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O4S/c1-25(2)21-19(13-33(25)38(36,37)17-10-15(26)9-16(27)11-17)22(32-31-21)30-24(35)18-5-3-4-6-20(18)29-23(34)14-7-8-28-12-14/h3-12,28H,13H2,1-2H3,(H,29,34)(H2,30,31,32,35).

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]phenyl]-1H-pyrrole-3-carboxamide?

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 540.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 4 hydrogen bond donors, and 5 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]phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 16665446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).