[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone

C24H27F3N4O3 — CID 140554941

IUPAC[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone
SMILESCCN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc3c(CCC(F)(F)F)n[nH]c3cc1O)C2
InChIInChI=1S/C24H27F3N4O3/c1-3-30(2)8-9-34-17-5-4-15-13-31(14-16(15)10-17)23(33)19-11-18-20(6-7-24(25,26)27)28-29-21(18)12-22(19)32/h4-5,10-12,32H,3,6-9,13-14H2,1-2H3,(H,28,29)
InChIKeyHVRRACSCOXEBHA-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.25
Rot. Bonds8

About [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone

[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone (PubChem CID 140554941) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone.

Molecular Properties

Compound Name[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone
PubChem CID140554941
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone
SMILESCCN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc3c(CCC(F)(F)F)n[nH]c3cc1O)C2
InChIInChI=1S/C24H27F3N4O3/c1-3-30(2)8-9-34-17-5-4-15-13-31(14-16(15)10-17)23(33)19-11-18-20(6-7-24(25,26)27)28-29-21(18)12-22(19)32/h4-5,10-12,32H,3,6-9,13-14H2,1-2H3,(H,28,29)
InChIKeyHVRRACSCOXEBHA-UHFFFAOYSA-N
XLogP4.25
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone?
The IUPAC name of [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone (CID 140554941) is [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone.
What is the SMILES notation for [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone?
The canonical SMILES for [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone is CCN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc3c(CCC(F)(F)F)n[nH]c3cc1O)C2.
What is the InChIKey of [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone?
The InChIKey is HVRRACSCOXEBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-3-30(2)8-9-34-17-5-4-15-13-31(14-16(15)10-17)23(33)19-11-18-20(6-7-24(25,26)27)28-29-21(18)12-22(19)32/h4-5,10-12,32H,3,6-9,13-14H2,1-2H3,(H,28,29).
What are the key properties of [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone?
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone has a molecular weight of 476.50 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone is sourced from PubChem (CID 140554941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).