1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid

C27H24F2N6O7S — CID 67009961

About 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid

1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid (PubChem CID 67009961) has the molecular formula C27H24F2N6O7S and a molecular weight of 614.59 g/mol. Its IUPAC name is 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid
• PubChem CID: 67009961
• Molecular Formula: C27H24F2N6O7S
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.14
• IUPAC Name: 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid
• SMILES: COc1cc(C(N)=O)c(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)cc1-n1ccc(C(=O)O)c1
• InChI: InChI=1S/C27H24F2N6O7S/c1-27(2)22-19(12-35(27)43(40,41)16-7-14(28)6-15(29)8-16)24(33-32-22)31-25(37)18-9-20(21(42-3)10-17(18)23(30)36)34-5-4-13(11-34)26(38)39/h4-11H,12H2,1-3H3,(H2,30,36)(H,38,39)(H2,31,32,33,37)
• InChIKey: UXKFNMWJNYTGTQ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 189.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid?

The IUPAC name of 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid (CID 67009961) is 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid is COc1cc(C(N)=O)c(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)cc1-n1ccc(C(=O)O)c1.

What is the InChIKey of 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid?

The InChIKey is UXKFNMWJNYTGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O7S/c1-27(2)22-19(12-35(27)43(40,41)16-7-14(28)6-15(29)8-16)24(33-32-22)31-25(37)18-9-20(21(42-3)10-17(18)23(30)36)34-5-4-13(11-34)26(38)39/h4-11H,12H2,1-3H3,(H2,30,36)(H,38,39)(H2,31,32,33,37).

What are the key properties of 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid?

1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid has a molecular weight of 614.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-methoxyphenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 67009961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).