tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate

C18H23BrFN3O2 — CID 176561976

IUPACtert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCc1cn(C2CCN(C(=O)OC(C)(C)C)CC2F)c2ncc(Br)cc12
InChIInChI=1S/C18H23BrFN3O2/c1-11-9-23(16-13(11)7-12(19)8-21-16)15-5-6-22(10-14(15)20)17(24)25-18(2,3)4/h7-9,14-15H,5-6,10H2,1-4H3
InChIKeyXSYGFAZJMFGOPP-UHFFFAOYSA-N
MW412.30 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 176561976) has the molecular formula C18H23BrFN3O2 and a molecular weight of 412.30 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID176561976
Molecular FormulaC18H23BrFN3O2
Molecular Weight412.30 g/mol
Exact Mass411.10
IUPAC Nametert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCc1cn(C2CCN(C(=O)OC(C)(C)C)CC2F)c2ncc(Br)cc12
InChIInChI=1S/C18H23BrFN3O2/c1-11-9-23(16-13(11)7-12(19)8-21-16)15-5-6-22(10-14(15)20)17(24)25-18(2,3)4/h7-9,14-15H,5-6,10H2,1-4H3
InChIKeyXSYGFAZJMFGOPP-UHFFFAOYSA-N
XLogP4.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate (CID 176561976) is tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate is Cc1cn(C2CCN(C(=O)OC(C)(C)C)CC2F)c2ncc(Br)cc12.
What is the InChIKey of tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is XSYGFAZJMFGOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFN3O2/c1-11-9-23(16-13(11)7-12(19)8-21-16)15-5-6-22(10-14(15)20)17(24)25-18(2,3)4/h7-9,14-15H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 412.30 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 176561976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).