2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C33H35F3N4O4 — CID 158078916

IUPAC2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cc(Oc3ccnc4[nH]ccc34)ccc2CCN1C(=O)Cc1ccc(OC2CCN(CCO)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H35F3N4O4/c1-21-27-20-25(44-29-7-12-38-32-26(29)6-11-37-32)4-3-23(27)8-15-40(21)31(42)19-22-2-5-30(28(18-22)33(34,35)36)43-24-9-13-39(14-10-24)16-17-41/h2-7,11-12,18,20-21,24,41H,8-10,13-17,19H2,1H3,(H,37,38)/t21-/m0/s1
InChIKeyFMSCYVMJHMDEDE-NRFANRHFSA-N
MW608.66 g/mol
LogP5.90
Rot. Bonds8

About 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 158078916) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID158078916
Molecular FormulaC33H35F3N4O4
Molecular Weight608.66 g/mol
Exact Mass608.26
IUPAC Name2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cc(Oc3ccnc4[nH]ccc34)ccc2CCN1C(=O)Cc1ccc(OC2CCN(CCO)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H35F3N4O4/c1-21-27-20-25(44-29-7-12-38-32-26(29)6-11-37-32)4-3-23(27)8-15-40(21)31(42)19-22-2-5-30(28(18-22)33(34,35)36)43-24-9-13-39(14-10-24)16-17-41/h2-7,11-12,18,20-21,24,41H,8-10,13-17,19H2,1H3,(H,37,38)/t21-/m0/s1
InChIKeyFMSCYVMJHMDEDE-NRFANRHFSA-N
XLogP5.90
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 158078916) is 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[C@H]1c2cc(Oc3ccnc4[nH]ccc34)ccc2CCN1C(=O)Cc1ccc(OC2CCN(CCO)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is FMSCYVMJHMDEDE-NRFANRHFSA-N. The full InChI is InChI=1S/C33H35F3N4O4/c1-21-27-20-25(44-29-7-12-38-32-26(29)6-11-37-32)4-3-23(27)8-15-40(21)31(42)19-22-2-5-30(28(18-22)33(34,35)36)43-24-9-13-39(14-10-24)16-17-41/h2-7,11-12,18,20-21,24,41H,8-10,13-17,19H2,1H3,(H,37,38)/t21-/m0/s1.
What are the key properties of 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 608.66 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]-1-[(1S)-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 158078916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).