dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol

C22H26Cl2FN3O2 — CID 159797717

IUPACdichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCN(CCO)C3)cc12.ClCCl
InChIInChI=1S/C21H24FN3O2.CH2Cl2/c1-27-20-5-4-15(22)11-17(20)16-6-7-23-21-18(16)12-19(24-21)14-3-2-8-25(13-14)9-10-26;2-1-3/h4-7,11-12,14,26H,2-3,8-10,13H2,1H3,(H,23,24);1H2
InChIKeyNJJPTRPMNDLKHN-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.97
Rot. Bonds5

About dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol

dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol (PubChem CID 159797717) has the molecular formula C22H26Cl2FN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Namedichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol
PubChem CID159797717
Molecular FormulaC22H26Cl2FN3O2
Molecular Weight454.37 g/mol
Exact Mass453.14
IUPAC Namedichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCN(CCO)C3)cc12.ClCCl
InChIInChI=1S/C21H24FN3O2.CH2Cl2/c1-27-20-5-4-15(22)11-17(20)16-6-7-23-21-18(16)12-19(24-21)14-3-2-8-25(13-14)9-10-26;2-1-3/h4-7,11-12,14,26H,2-3,8-10,13H2,1H3,(H,23,24);1H2
InChIKeyNJJPTRPMNDLKHN-UHFFFAOYSA-N
XLogP4.97
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol
CID 90412418
4-(5-fluoro-2-methoxyphenyl)-2-(1-methylpyrrolidin-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90412305
4-(5-fluoro-2-methoxyphenyl)-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90411752
2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90413024
N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide
CID 90420133
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 90412610
tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate
CID 140653438
1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
CID 90412807
3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol
CID 90412932
1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone
CID 90412542
4-(5-fluoro-2-methoxyphenyl)-2-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine;oxane-3-carbaldehyde
CID 158715114
tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
CID 90420655

Frequently Asked Questions

What is the IUPAC name of dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol?
The IUPAC name of dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol (CID 159797717) is dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol?
The canonical SMILES for dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCN(CCO)C3)cc12.ClCCl.
What is the InChIKey of dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol?
The InChIKey is NJJPTRPMNDLKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2.CH2Cl2/c1-27-20-5-4-15(22)11-17(20)16-6-7-23-21-18(16)12-19(24-21)14-3-2-8-25(13-14)9-10-26;2-1-3/h4-7,11-12,14,26H,2-3,8-10,13H2,1H3,(H,23,24);1H2.
What are the key properties of dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol?
dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol has a molecular weight of 454.37 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 159797717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).