2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol

C24H20F3N3O3 — CID 90910053

IUPAC2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol
SMILESOc1c2c(Nc3ccncc3)cccc2cn1-c1cc(O[C@@H]2CCOC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)16-10-18(12-20(11-16)33-19-6-9-32-14-19)30-13-15-2-1-3-21(22(15)23(30)31)29-17-4-7-28-8-5-17/h1-5,7-8,10-13,19,31H,6,9,14H2,(H,28,29)/t19-/m1/s1
InChIKeyQNXDZFLSFMTHRU-LJQANCHMSA-N
MW455.44 g/mol
LogP5.66
Rot. Bonds5

About 2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol

2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol (PubChem CID 90910053) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol.

Molecular Properties

Compound Name2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol
PubChem CID90910053
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol
SMILESOc1c2c(Nc3ccncc3)cccc2cn1-c1cc(O[C@@H]2CCOC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3O3/c25-24(26,27)16-10-18(12-20(11-16)33-19-6-9-32-14-19)30-13-15-2-1-3-21(22(15)23(30)31)29-17-4-7-28-8-5-17/h1-5,7-8,10-13,19,31H,6,9,14H2,(H,28,29)/t19-/m1/s1
InChIKeyQNXDZFLSFMTHRU-LJQANCHMSA-N
XLogP5.66
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol?
The IUPAC name of 2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol (CID 90910053) is 2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol.
What is the SMILES notation for 2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol?
The canonical SMILES for 2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol is Oc1c2c(Nc3ccncc3)cccc2cn1-c1cc(O[C@@H]2CCOC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol?
The InChIKey is QNXDZFLSFMTHRU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c25-24(26,27)16-10-18(12-20(11-16)33-19-6-9-32-14-19)30-13-15-2-1-3-21(22(15)23(30)31)29-17-4-7-28-8-5-17/h1-5,7-8,10-13,19,31H,6,9,14H2,(H,28,29)/t19-/m1/s1.
What are the key properties of 2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol?
2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol has a molecular weight of 455.44 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-(pyridin-4-ylamino)isoindol-1-ol is sourced from PubChem (CID 90910053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).