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

C20H21F4N3O — CID 25015613

IUPAC2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F)N1CCCC1
InChIInChI=1S/C20H21F4N3O/c21-16-12-14(8-7-13(16)11-18(28)26-9-3-4-10-26)27-17-6-2-1-5-15(17)19(25-27)20(22,23)24/h7-8,12H,1-6,9-11H2
InChIKeyLDPUPYCJAUQZJN-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.07
Rot. Bonds3

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

2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone (PubChem CID 25015613) has the molecular formula C20H21F4N3O and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
PubChem CID25015613
Molecular FormulaC20H21F4N3O
Molecular Weight395.40 g/mol
Exact Mass395.16
IUPAC Name2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F)N1CCCC1
InChIInChI=1S/C20H21F4N3O/c21-16-12-14(8-7-13(16)11-18(28)26-9-3-4-10-26)27-17-6-2-1-5-15(17)19(25-27)20(22,23)24/h7-8,12H,1-6,9-11H2
InChIKeyLDPUPYCJAUQZJN-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone (CID 25015613) is 2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F)N1CCCC1.
What is the InChIKey of 2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is LDPUPYCJAUQZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O/c21-16-12-14(8-7-13(16)11-18(28)26-9-3-4-10-26)27-17-6-2-1-5-15(17)19(25-27)20(22,23)24/h7-8,12H,1-6,9-11H2.
What are the key properties of 2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 395.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 25015613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).