tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C22H24F2N4O2 — CID 90413900

IUPACtert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4cc(F)ncc4F)ccnc3[nH]2)C1
InChIInChI=1S/C22H24F2N4O2/c1-22(2,3)30-21(29)28-8-4-5-13(12-28)18-9-16-14(6-7-25-20(16)27-18)15-10-19(24)26-11-17(15)23/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,25,27)
InChIKeySWOYJKQMLSKIAW-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.02
Rot. Bonds2

About tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90413900) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID90413900
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nametert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4cc(F)ncc4F)ccnc3[nH]2)C1
InChIInChI=1S/C22H24F2N4O2/c1-22(2,3)30-21(29)28-8-4-5-13(12-28)18-9-16-14(6-7-25-20(16)27-18)15-10-19(24)26-11-17(15)23/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,25,27)
InChIKeySWOYJKQMLSKIAW-UHFFFAOYSA-N
XLogP5.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90413900) is tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4cc(F)ncc4F)ccnc3[nH]2)C1.
What is the InChIKey of tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is SWOYJKQMLSKIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-22(2,3)30-21(29)28-8-4-5-13(12-28)18-9-16-14(6-7-25-20(16)27-18)15-10-19(24)26-11-17(15)23/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2,5-difluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90413900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).