5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one

C26H25FN6O2 — CID 155576679

IUPAC5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCc1c2c(nn1C)C(=O)N(c1ccc3nc[nH]c3c1)C2c1ccc(N2C3CCC2COC3)cc1F
InChIInChI=1S/C26H25FN6O2/c1-14-23-24(30-31(14)2)26(34)33(16-6-8-21-22(10-16)29-13-28-21)25(23)19-7-5-15(9-20(19)27)32-17-3-4-18(32)12-35-11-17/h5-10,13,17-18,25H,3-4,11-12H2,1-2H3,(H,28,29)
InChIKeyKSETZCKJJGATOW-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.86
Rot. Bonds3

About 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one

5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 155576679) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID155576679
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCc1c2c(nn1C)C(=O)N(c1ccc3nc[nH]c3c1)C2c1ccc(N2C3CCC2COC3)cc1F
InChIInChI=1S/C26H25FN6O2/c1-14-23-24(30-31(14)2)26(34)33(16-6-8-21-22(10-16)29-13-28-21)25(23)19-7-5-15(9-20(19)27)32-17-3-4-18(32)12-35-11-17/h5-10,13,17-18,25H,3-4,11-12H2,1-2H3,(H,28,29)
InChIKeyKSETZCKJJGATOW-UHFFFAOYSA-N
XLogP3.86
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one with MolForge

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Related Compounds

5-(3H-benzimidazol-5-yl)-2,3-dimethyl-4-(2-methyl-4-propoxyphenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 155576625
5-(3H-benzimidazol-5-yl)-6-(4-bromo-2-fluorophenyl)-2,3-dimethyl-6H-pyrrolo[3,4-c]pyrazol-4-one;propane
CID 155576652
5-(3H-benzimidazol-5-yl)-6-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-dimethyl-6H-pyrrolo[3,4-d]pyrazol-4-one
CID 155576689
5-(3H-benzimidazol-5-yl)-6-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1-methyl-3-(trifluoromethyl)-6H-pyrrolo[3,4-c]pyrazol-4-one
CID 155576433
ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite
CID 155576854
2-cyclopropyl-4-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 167407655
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one
CID 170400617
1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
CID 53379985
1-(3H-benzimidazol-5-yl)-5-(2-fluoro-4-propoxyphenyl)pyrrolidin-2-one
CID 58229090
1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one
CID 123353333
1-(3H-benzimidazol-5-yl)-5-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione
CID 146438895
2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
CID 58229235

Frequently Asked Questions

What is the IUPAC name of 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 155576679) is 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one is Cc1c2c(nn1C)C(=O)N(c1ccc3nc[nH]c3c1)C2c1ccc(N2C3CCC2COC3)cc1F.
What is the InChIKey of 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is KSETZCKJJGATOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-14-23-24(30-31(14)2)26(34)33(16-6-8-21-22(10-16)29-13-28-21)25(23)19-7-5-15(9-20(19)27)32-17-3-4-18(32)12-35-11-17/h5-10,13,17-18,25H,3-4,11-12H2,1-2H3,(H,28,29).
What are the key properties of 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 472.52 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,3-dimethyl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 155576679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).