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

C27H27F2N7O4S — CID 16665447

About N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(dimethylamino)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]-5-(dimethylamino)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 16665447) has the molecular formula C27H27F2N7O4S and a molecular weight of 583.62 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-(dimethylamino)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]-5-(dimethylamino)phenyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 16665447
• Molecular Formula: C27H27F2N7O4S
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.18
• IUPAC Name: N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(dimethylamino)phenyl]-1H-pyrrole-3-carboxamide
• SMILES: CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC(=O)c2cc[nH]c2)c1
• InChI: InChI=1S/C27H27F2N7O4S/c1-27(2)23-21(14-36(27)41(39,40)19-10-16(28)9-17(29)11-19)24(34-33-23)32-26(38)20-6-5-18(35(3)4)12-22(20)31-25(37)15-7-8-30-13-15/h5-13,30H,14H2,1-4H3,(H,31,37)(H2,32,33,34,38)
• InChIKey: FBTDHUDATCUGNY-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 143.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(dimethylamino)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]-5-(dimethylamino)phenyl]-1H-pyrrole-3-carboxamide (CID 16665447) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(dimethylamino)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]-5-(dimethylamino)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]-5-(dimethylamino)phenyl]-1H-pyrrole-3-carboxamide is CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC(=O)c2cc[nH]c2)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-(dimethylamino)phenyl]-1H-pyrrole-3-carboxamide?

The InChIKey is FBTDHUDATCUGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O4S/c1-27(2)23-21(14-36(27)41(39,40)19-10-16(28)9-17(29)11-19)24(34-33-23)32-26(38)20-6-5-18(35(3)4)12-22(20)31-25(37)15-7-8-30-13-15/h5-13,30H,14H2,1-4H3,(H,31,37)(H2,32,33,34,38).

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-(dimethylamino)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]-5-(dimethylamino)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 583.62 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-(dimethylamino)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 16665447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).