tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate

C23H26FN3O4 — CID 90413859

IUPACtert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CN(C(=O)OC(C)(C)C)CCO3)cc12
InChIInChI=1S/C23H26FN3O4/c1-23(2,3)31-22(28)27-9-10-30-20(13-27)18-12-17-15(7-8-25-21(17)26-18)16-11-14(24)5-6-19(16)29-4/h5-8,11-12,20H,9-10,13H2,1-4H3,(H,25,26)
InChIKeyQTVYMWWVRQFFPZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate

tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate (PubChem CID 90413859) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate
PubChem CID90413859
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Nametert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CN(C(=O)OC(C)(C)C)CCO3)cc12
InChIInChI=1S/C23H26FN3O4/c1-23(2,3)31-22(28)27-9-10-30-20(13-27)18-12-17-15(7-8-25-21(17)26-18)16-11-14(24)5-6-19(16)29-4/h5-8,11-12,20H,9-10,13H2,1-4H3,(H,25,26)
InChIKeyQTVYMWWVRQFFPZ-UHFFFAOYSA-N
XLogP4.69
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 90412610
tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
CID 90420655
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
4-(5-fluoro-2-methoxyphenyl)-2-(1-methylpyrrolidin-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90412305
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
1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 90421083
tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90420042
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
tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate
CID 90413349
1-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 118897433
2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanol
CID 90412418
N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide
CID 90420133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate (CID 90413859) is tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CN(C(=O)OC(C)(C)C)CCO3)cc12.
What is the InChIKey of tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate?
The InChIKey is QTVYMWWVRQFFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-23(2,3)31-22(28)27-9-10-30-20(13-27)18-12-17-15(7-8-25-21(17)26-18)16-11-14(24)5-6-19(16)29-4/h5-8,11-12,20H,9-10,13H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate?
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate is sourced from PubChem (CID 90413859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).