4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid

C23H20F2N4O4 — CID 24946781

IUPAC4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccc(C(=O)O)cc3)c2CN1C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C23H20F2N4O4/c1-23(2)19-15(11-29(23)18(30)10-14-16(24)4-3-5-17(14)25)20(28-27-19)26-21(31)12-6-8-13(9-7-12)22(32)33/h3-9H,10-11H2,1-2H3,(H,32,33)(H2,26,27,28,31)
InChIKeyQNSVNDWTVCWRBI-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.46
Rot. Bonds5

About 4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid

4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid (PubChem CID 24946781) has the molecular formula C23H20F2N4O4 and a molecular weight of 454.43 g/mol. Its IUPAC name is 4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid
PubChem CID24946781
Molecular FormulaC23H20F2N4O4
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccc(C(=O)O)cc3)c2CN1C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C23H20F2N4O4/c1-23(2)19-15(11-29(23)18(30)10-14-16(24)4-3-5-17(14)25)20(28-27-19)26-21(31)12-6-8-13(9-7-12)22(32)33/h3-9H,10-11H2,1-2H3,(H,32,33)(H2,26,27,28,31)
InChIKeyQNSVNDWTVCWRBI-UHFFFAOYSA-N
XLogP3.46
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid (CID 24946781) is 4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid is CC1(C)c2[nH]nc(NC(=O)c3ccc(C(=O)O)cc3)c2CN1C(=O)Cc1c(F)cccc1F.
What is the InChIKey of 4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid?
The InChIKey is QNSVNDWTVCWRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4/c1-23(2)19-15(11-29(23)18(30)10-14-16(24)4-3-5-17(14)25)20(28-27-19)26-21(31)12-6-8-13(9-7-12)22(32)33/h3-9H,10-11H2,1-2H3,(H,32,33)(H2,26,27,28,31).
What are the key properties of 4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid?
4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid has a molecular weight of 454.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 24946781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).