2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone

C20H20F5N3O — CID 24826095

IUPAC2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone
SMILESO=C(N1CCCC1)C(F)(F)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C20H20F5N3O/c21-19(22,18(29)27-11-3-4-12-27)13-7-9-14(10-8-13)28-16-6-2-1-5-15(16)17(26-28)20(23,24)25/h7-10H,1-6,11-12H2
InChIKeyFYXKSKQPCGSNKY-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.48
Rot. Bonds3

About 2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone

2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone (PubChem CID 24826095) has the molecular formula C20H20F5N3O and a molecular weight of 413.39 g/mol. Its IUPAC name is 2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone
PubChem CID24826095
Molecular FormulaC20H20F5N3O
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone
SMILESO=C(N1CCCC1)C(F)(F)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C20H20F5N3O/c21-19(22,18(29)27-11-3-4-12-27)13-7-9-14(10-8-13)28-16-6-2-1-5-15(16)17(26-28)20(23,24)25/h7-10H,1-6,11-12H2
InChIKeyFYXKSKQPCGSNKY-UHFFFAOYSA-N
XLogP4.48
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
The IUPAC name of 2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone (CID 24826095) is 2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
The canonical SMILES for 2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone is O=C(N1CCCC1)C(F)(F)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
The InChIKey is FYXKSKQPCGSNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O/c21-19(22,18(29)27-11-3-4-12-27)13-7-9-14(10-8-13)28-16-6-2-1-5-15(16)17(26-28)20(23,24)25/h7-10H,1-6,11-12H2.
What are the key properties of 2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone has a molecular weight of 413.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 24826095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).