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

C23H24FN3O2 — CID 90034216

IUPACtert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(-c3cnc4[nH]ccc4c3)cc2F)CC1
InChIInChI=1S/C23H24FN3O2/c1-23(2,3)29-22(28)27-10-7-15(8-11-27)19-5-4-16(13-20(19)24)18-12-17-6-9-25-21(17)26-14-18/h4-7,9,12-14H,8,10-11H2,1-3H3,(H,25,26)
InChIKeyFYXGULAFORCBTG-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.39
Rot. Bonds2

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

tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90034216) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90034216
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Nametert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(-c3cnc4[nH]ccc4c3)cc2F)CC1
InChIInChI=1S/C23H24FN3O2/c1-23(2,3)29-22(28)27-10-7-15(8-11-27)19-5-4-16(13-20(19)24)18-12-17-6-9-25-21(17)26-14-18/h4-7,9,12-14H,8,10-11H2,1-3H3,(H,25,26)
InChIKeyFYXGULAFORCBTG-UHFFFAOYSA-N
XLogP5.39
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90034216) is tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(-c3cnc4[nH]ccc4c3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FYXGULAFORCBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-23(2,3)29-22(28)27-10-7-15(8-11-27)19-5-4-16(13-20(19)24)18-12-17-6-9-25-21(17)26-14-18/h4-7,9,12-14H,8,10-11H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90034216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).