tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

C25H32FN3O3 — CID 137472201

IUPACtert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc3cc[nH]c23)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32FN3O3/c1-16(2)14-25(6,29-23(30)32-24(3,4)5)15-31-21-8-7-17(13-19(21)26)18-9-11-27-20-10-12-28-22(18)20/h7-13,16,28H,14-15H2,1-6H3,(H,29,30)
InChIKeyWMYUFQKRGSEPAQ-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.08
Rot. Bonds7

About tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 137472201) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID137472201
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Nametert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc3cc[nH]c23)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32FN3O3/c1-16(2)14-25(6,29-23(30)32-24(3,4)5)15-31-21-8-7-17(13-19(21)26)18-9-11-27-20-10-12-28-22(18)20/h7-13,16,28H,14-15H2,1-6H3,(H,29,30)
InChIKeyWMYUFQKRGSEPAQ-UHFFFAOYSA-N
XLogP6.08
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135284793
tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958446
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 175069644
tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155
[1-(2-fluoro-4-pyrido[2,3-b]pyrazin-8-ylphenoxy)-2,4-dimethylpentan-2-yl] carbamate
CID 175149750
tert-butyl N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137495428
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 137472134
[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
CID 118420271
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (CID 137472201) is tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)CC(C)(COc1ccc(-c2ccnc3cc[nH]c23)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is WMYUFQKRGSEPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-16(2)14-25(6,29-23(30)32-24(3,4)5)15-31-21-8-7-17(13-19(21)26)18-9-11-27-20-10-12-28-22(18)20/h7-13,16,28H,14-15H2,1-6H3,(H,29,30).
What are the key properties of tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 441.55 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 137472201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).