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

C23H23F2N3O2 — CID 90411607

IUPACtert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1
InChIInChI=1S/C23H23F2N3O2/c1-23(2,3)30-22(29)28-11-8-14(9-12-28)19-13-17-15(7-10-26-21(17)27-19)16-5-4-6-18(24)20(16)25/h4-8,10,13H,9,11-12H2,1-3H3,(H,26,27)
InChIKeyMBHXQUSTDZXUIZ-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.53
Rot. Bonds2

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

tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90411607) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90411607
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Nametert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1
InChIInChI=1S/C23H23F2N3O2/c1-23(2,3)30-22(29)28-11-8-14(9-12-28)19-13-17-15(7-10-26-21(17)27-19)16-5-4-6-18(24)20(16)25/h4-8,10,13H,9,11-12H2,1-3H3,(H,26,27)
InChIKeyMBHXQUSTDZXUIZ-UHFFFAOYSA-N
XLogP5.53
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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CID 143483013
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90411607) is tert-butyl 4-[4-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MBHXQUSTDZXUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-23(2,3)30-22(29)28-11-8-14(9-12-28)19-13-17-15(7-10-26-21(17)27-19)16-5-4-6-18(24)20(16)25/h4-8,10,13H,9,11-12H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90411607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).