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

C24H18F6N6O — CID 155576433

IUPAC5-(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
SMILESCn1nc(C(F)(F)F)c2c1C(c1ccc(N3CCC(F)(F)C3)cc1F)N(c1ccc3nc[nH]c3c1)C2=O
InChIInChI=1S/C24H18F6N6O/c1-34-20-18(21(33-34)24(28,29)30)22(37)36(13-3-5-16-17(9-13)32-11-31-16)19(20)14-4-2-12(8-15(14)25)35-7-6-23(26,27)10-35/h2-5,8-9,11,19H,6-7,10H2,1H3,(H,31,32)
InChIKeyXXDXPIPXVMSITO-UHFFFAOYSA-N
MW520.44 g/mol
LogP5.05
Rot. Bonds3

About 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

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 (PubChem CID 155576433) has the molecular formula C24H18F6N6O and a molecular weight of 520.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID155576433
Molecular FormulaC24H18F6N6O
Molecular Weight520.44 g/mol
Exact Mass520.14
IUPAC Name5-(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
SMILESCn1nc(C(F)(F)F)c2c1C(c1ccc(N3CCC(F)(F)C3)cc1F)N(c1ccc3nc[nH]c3c1)C2=O
InChIInChI=1S/C24H18F6N6O/c1-34-20-18(21(33-34)24(28,29)30)22(37)36(13-3-5-16-17(9-13)32-11-31-16)19(20)14-4-2-12(8-15(14)25)35-7-6-23(26,27)10-35/h2-5,8-9,11,19H,6-7,10H2,1H3,(H,31,32)
InChIKeyXXDXPIPXVMSITO-UHFFFAOYSA-N
XLogP5.05
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(C(F)(F)F)c2c1C(c1ccc(N3CCC(F)(F)C3)cc1F)N(c1ccc3nc[nH]c3c1)C2=O.
What is the InChIKey of 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?
The InChIKey is XXDXPIPXVMSITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N6O/c1-34-20-18(21(33-34)24(28,29)30)22(37)36(13-3-5-16-17(9-13)32-11-31-16)19(20)14-4-2-12(8-15(14)25)35-7-6-23(26,27)10-35/h2-5,8-9,11,19H,6-7,10H2,1H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 520.44 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155576433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).