tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H26FN3O3 — CID 90420042

IUPACtert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[2H]C([2H])([2H])Oc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C24H26FN3O3/c1-24(2,3)31-23(29)28-11-8-15(9-12-28)20-14-19-17(7-10-26-22(19)27-20)18-13-16(25)5-6-21(18)30-4/h5-8,10,13-14H,9,11-12H2,1-4H3,(H,26,27)/i4D3
InChIKeyXOESZXHMAXSQJE-GKOSEXJESA-N
MW426.51 g/mol
LogP5.40
Rot. Bonds4

About tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90420042) has the molecular formula C24H26FN3O3 and a molecular weight of 426.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90420042
Molecular FormulaC24H26FN3O3
Molecular Weight426.51 g/mol
Exact Mass426.21
IUPAC Nametert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[2H]C([2H])([2H])Oc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C24H26FN3O3/c1-24(2,3)31-23(29)28-11-8-15(9-12-28)20-14-19-17(7-10-26-22(19)27-20)18-13-16(25)5-6-21(18)30-4/h5-8,10,13-14H,9,11-12H2,1-4H3,(H,26,27)/i4D3
InChIKeyXOESZXHMAXSQJE-GKOSEXJESA-N
XLogP5.40
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is [2H]C([2H])([2H])Oc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XOESZXHMAXSQJE-GKOSEXJESA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-24(2,3)31-23(29)28-11-8-15(9-12-28)20-14-19-17(7-10-26-22(19)27-20)18-13-16(25)5-6-21(18)30-4/h5-8,10,13-14H,9,11-12H2,1-4H3,(H,26,27)/i4D3.
What are the key properties of tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90420042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).