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

C30H31F2N7O7S — CID 67010162

IUPAC1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid
SMILESCN(C)CCOc1cc(C(N)=O)c(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)cc1-n1cccc1C(=O)O
InChIInChI=1S/C30H31F2N7O7S/c1-30(2)25-21(15-39(30)47(44,45)18-11-16(31)10-17(32)12-18)27(36-35-25)34-28(41)20-13-23(38-7-5-6-22(38)29(42)43)24(14-19(20)26(33)40)46-9-8-37(3)4/h5-7,10-14H,8-9,15H2,1-4H3,(H2,33,40)(H,42,43)(H2,34,35,36,41)
InChIKeyVJYBGGOYALHCNU-UHFFFAOYSA-N
MW671.68 g/mol
LogP2.91
Rot. Bonds11

About 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid (PubChem CID 67010162) has the molecular formula C30H31F2N7O7S and a molecular weight of 671.68 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-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid
PubChem CID67010162
Molecular FormulaC30H31F2N7O7S
Molecular Weight671.68 g/mol
Exact Mass671.20
IUPAC Name1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid
SMILESCN(C)CCOc1cc(C(N)=O)c(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)cc1-n1cccc1C(=O)O
InChIInChI=1S/C30H31F2N7O7S/c1-30(2)25-21(15-39(30)47(44,45)18-11-16(31)10-17(32)12-18)27(36-35-25)34-28(41)20-13-23(38-7-5-6-22(38)29(42)43)24(14-19(20)26(33)40)46-9-8-37(3)4/h5-7,10-14H,8-9,15H2,1-4H3,(H2,33,40)(H,42,43)(H2,34,35,36,41)
InChIKeyVJYBGGOYALHCNU-UHFFFAOYSA-N
XLogP2.91
TPSA192.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.68
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid with MolForge

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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-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid (CID 67010162) is 1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid is CN(C)CCOc1cc(C(N)=O)c(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)cc1-n1cccc1C(=O)O.
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-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid?
The InChIKey is VJYBGGOYALHCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O7S/c1-30(2)25-21(15-39(30)47(44,45)18-11-16(31)10-17(32)12-18)27(36-35-25)34-28(41)20-13-23(38-7-5-6-22(38)29(42)43)24(14-19(20)26(33)40)46-9-8-37(3)4/h5-7,10-14H,8-9,15H2,1-4H3,(H2,33,40)(H,42,43)(H2,34,35,36,41).
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-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-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-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 671.68 g/mol, XLogP of 2.91, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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-[2-(dimethylamino)ethoxy]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67010162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).