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

C20H21F4N3O — CID 24826094

IUPAC2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone
SMILESO=C(C(F)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCC1
InChIInChI=1S/C20H21F4N3O/c21-17(19(28)26-11-3-4-12-26)13-7-9-14(10-8-13)27-16-6-2-1-5-15(16)18(25-27)20(22,23)24/h7-10,17H,1-6,11-12H2
InChIKeyJDFFPGMJOIDJDF-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.40
Rot. Bonds3

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

2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone (PubChem CID 24826094) has the molecular formula C20H21F4N3O and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone
PubChem CID24826094
Molecular FormulaC20H21F4N3O
Molecular Weight395.40 g/mol
Exact Mass395.16
IUPAC Name2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone
SMILESO=C(C(F)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCC1
InChIInChI=1S/C20H21F4N3O/c21-17(19(28)26-11-3-4-12-26)13-7-9-14(10-8-13)27-16-6-2-1-5-15(16)18(25-27)20(22,23)24/h7-10,17H,1-6,11-12H2
InChIKeyJDFFPGMJOIDJDF-UHFFFAOYSA-N
XLogP4.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
The IUPAC name of 2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone (CID 24826094) is 2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
The canonical SMILES for 2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone is O=C(C(F)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCC1.
What is the InChIKey of 2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
The InChIKey is JDFFPGMJOIDJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O/c21-17(19(28)26-11-3-4-12-26)13-7-9-14(10-8-13)27-16-6-2-1-5-15(16)18(25-27)20(22,23)24/h7-10,17H,1-6,11-12H2.
What are the key properties of 2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone?
2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone has a molecular weight of 395.40 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 24826094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).