tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate

C26H26ClFN4O3 — CID 170762473

IUPACtert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1cnccc1-c1[nH]c2cccnc2c1-c1cc(Cl)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C26H26ClFN4O3/c1-26(2,3)35-25(33)32(4)12-13-34-21-15-29-11-9-17(21)23-22(18-14-16(27)7-8-19(18)28)24-20(31-23)6-5-10-30-24/h5-11,14-15,31H,12-13H2,1-4H3
InChIKeyFVROZLWUSGDSAX-UHFFFAOYSA-N
MW496.97 g/mol
LogP6.33
Rot. Bonds6

About tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate (PubChem CID 170762473) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate
PubChem CID170762473
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Nametert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1cnccc1-c1[nH]c2cccnc2c1-c1cc(Cl)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C26H26ClFN4O3/c1-26(2,3)35-25(33)32(4)12-13-34-21-15-29-11-9-17(21)23-22(18-14-16(27)7-8-19(18)28)24-20(31-23)6-5-10-30-24/h5-11,14-15,31H,12-13H2,1-4H3
InChIKeyFVROZLWUSGDSAX-UHFFFAOYSA-N
XLogP6.33
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762552
N-methyl-N-[2-[[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
CID 170762251
tert-butyl (2S)-2-[[4-[3-[3-(difluoromethoxy)-4-fluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762423
tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762584
2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine
CID 56592560
tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate
CID 157021850
2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid
CID 139789276
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate
CID 163661402
tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
CID 70673254

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate (CID 170762473) is tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate is CN(CCOc1cnccc1-c1[nH]c2cccnc2c1-c1cc(Cl)ccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate?
The InChIKey is FVROZLWUSGDSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c1-26(2,3)35-25(33)32(4)12-13-34-21-15-29-11-9-17(21)23-22(18-14-16(27)7-8-19(18)28)24-20(31-23)6-5-10-30-24/h5-11,14-15,31H,12-13H2,1-4H3.
What are the key properties of tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate has a molecular weight of 496.97 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 170762473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).