(7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol

C23H18F6N2O4 — CID 170431754

IUPAC(7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol
SMILESCC(Oc1cc(-n2nc(C(F)(F)F)c3c2[C@H](O)CCC3)ccc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H18F6N2O4/c1-11(12-5-8-17-19(9-12)35-23(28,29)34-17)33-18-10-13(6-7-15(18)24)31-20-14(3-2-4-16(20)32)21(30-31)22(25,26)27/h5-11,16,32H,2-4H2,1H3/t11?,16-/m1/s1
InChIKeyKXZKQWLOFZQHJC-WVQRXBFSSA-N
MW500.40 g/mol
LogP5.86
Rot. Bonds4

About (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol

(7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol (PubChem CID 170431754) has the molecular formula C23H18F6N2O4 and a molecular weight of 500.40 g/mol. Its IUPAC name is (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol.

Molecular Properties

Compound Name(7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol
PubChem CID170431754
Molecular FormulaC23H18F6N2O4
Molecular Weight500.40 g/mol
Exact Mass500.12
IUPAC Name(7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol
SMILESCC(Oc1cc(-n2nc(C(F)(F)F)c3c2[C@H](O)CCC3)ccc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H18F6N2O4/c1-11(12-5-8-17-19(9-12)35-23(28,29)34-17)33-18-10-13(6-7-15(18)24)31-20-14(3-2-4-16(20)32)21(30-31)22(25,26)27/h5-11,16,32H,2-4H2,1H3/t11?,16-/m1/s1
InChIKeyKXZKQWLOFZQHJC-WVQRXBFSSA-N
XLogP5.86
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol?
The IUPAC name of (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol (CID 170431754) is (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol.
What is the SMILES notation for (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol?
The canonical SMILES for (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol is CC(Oc1cc(-n2nc(C(F)(F)F)c3c2[C@H](O)CCC3)ccc1F)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol?
The InChIKey is KXZKQWLOFZQHJC-WVQRXBFSSA-N. The full InChI is InChI=1S/C23H18F6N2O4/c1-11(12-5-8-17-19(9-12)35-23(28,29)34-17)33-18-10-13(6-7-15(18)24)31-20-14(3-2-4-16(20)32)21(30-31)22(25,26)27/h5-11,16,32H,2-4H2,1H3/t11?,16-/m1/s1.
What are the key properties of (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol?
(7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol has a molecular weight of 500.40 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-ol is sourced from PubChem (CID 170431754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).