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

C29H29F2N7O5S — CID 16665444

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

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]-1H-pyrrole-2-carboxamide (PubChem CID 16665444) has the molecular formula C29H29F2N7O5S and a molecular weight of 625.66 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-morpholin-4-ylphenyl]-1H-pyrrole-2-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-morpholin-4-ylphenyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 16665444
• Molecular Formula: C29H29F2N7O5S
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.19
• IUPAC Name: N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]-1H-pyrrole-2-carboxamide
• SMILES: CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3NC(=O)c3ccc[nH]3)c2CN1S(=O)(=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C29H29F2N7O5S/c1-29(2)25-22(16-38(29)44(41,42)20-13-17(30)12-18(31)14-20)26(36-35-25)34-27(39)21-6-5-19(37-8-10-43-11-9-37)15-24(21)33-28(40)23-4-3-7-32-23/h3-7,12-15,32H,8-11,16H2,1-2H3,(H,33,40)(H2,34,35,36,39)
• InChIKey: BCYSPKZZBJZGCT-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 152.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
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-morpholin-4-ylphenyl]-1H-pyrrole-2-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-morpholin-4-ylphenyl]-1H-pyrrole-2-carboxamide (CID 16665444) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]-1H-pyrrole-2-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-morpholin-4-ylphenyl]-1H-pyrrole-2-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-morpholin-4-ylphenyl]-1H-pyrrole-2-carboxamide is CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3NC(=O)c3ccc[nH]3)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]-5-morpholin-4-ylphenyl]-1H-pyrrole-2-carboxamide?

The InChIKey is BCYSPKZZBJZGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O5S/c1-29(2)25-22(16-38(29)44(41,42)20-13-17(30)12-18(31)14-20)26(36-35-25)34-27(39)21-6-5-19(37-8-10-43-11-9-37)15-24(21)33-28(40)23-4-3-7-32-23/h3-7,12-15,32H,8-11,16H2,1-2H3,(H,33,40)(H2,34,35,36,39).

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-morpholin-4-ylphenyl]-1H-pyrrole-2-carboxamide?

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 625.66 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 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-morpholin-4-ylphenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 16665444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).