3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide

C21H18F4N4O — CID 155685423

IUPAC3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cccc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)c1
InChIInChI=1S/C21H18F4N4O/c22-17-6-4-14(5-7-17)9-29-11-16-10-28(12-19(16)27-29)18-3-1-2-15(8-18)20(30)26-13-21(23,24)25/h1-8,11H,9-10,12-13H2,(H,26,30)
InChIKeyQZTYZNYXSNOUBA-UHFFFAOYSA-N
MW418.39 g/mol
LogP3.88
Rot. Bonds5

About 3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide

3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 155685423) has the molecular formula C21H18F4N4O and a molecular weight of 418.39 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID155685423
Molecular FormulaC21H18F4N4O
Molecular Weight418.39 g/mol
Exact Mass418.14
IUPAC Name3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cccc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)c1
InChIInChI=1S/C21H18F4N4O/c22-17-6-4-14(5-7-17)9-29-11-16-10-28(12-19(16)27-29)18-3-1-2-15(8-18)20(30)26-13-21(23,24)25/h1-8,11H,9-10,12-13H2,(H,26,30)
InChIKeyQZTYZNYXSNOUBA-UHFFFAOYSA-N
XLogP3.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-piperazin-1-ylmethanone
CID 155685416
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 47045716
1-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 38815516
methyl 2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidine-4-carboxylate
CID 155685399
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
4-(1,2,4-triazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18145582
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285210
N-cyclohexyl-2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-methylpyrimidine-4-carboxamide
CID 155685420
3-[4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 143404244
N-[(4-fluorophenyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 3466711
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19285151
3-fluoro-N-[3-[(3-fluorobenzoyl)amino]-2,2-dimethylpropyl]benzamide
CID 2168496

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 155685423) is 3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1cccc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)c1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is QZTYZNYXSNOUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O/c22-17-6-4-14(5-7-17)9-29-11-16-10-28(12-19(16)27-29)18-3-1-2-15(8-18)20(30)26-13-21(23,24)25/h1-8,11H,9-10,12-13H2,(H,26,30).
What are the key properties of 3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 418.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 155685423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).