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

C22H23FN4O2 — CID 90412644

IUPACtert-butyl 4-[4-(6-fluoro-2-pyridinyl)-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)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C22H23FN4O2/c1-22(2,3)29-21(28)27-11-8-14(9-12-27)18-13-16-15(7-10-24-20(16)26-18)17-5-4-6-19(23)25-17/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,26)
InChIKeyXOVFYASSMXXQBO-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.79
Rot. Bonds2

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

tert-butyl 4-[4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90412644) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90412644
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Nametert-butyl 4-[4-(6-fluoro-2-pyridinyl)-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)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C22H23FN4O2/c1-22(2,3)29-21(28)27-11-8-14(9-12-27)18-13-16-15(7-10-24-20(16)26-18)17-5-4-6-19(23)25-17/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,26)
InChIKeyXOVFYASSMXXQBO-UHFFFAOYSA-N
XLogP4.79
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.79
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 4-[4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90412644) is tert-butyl 4-[4-(6-fluoro-2-pyridinyl)-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-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(6-fluoro-2-pyridinyl)-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)n4)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XOVFYASSMXXQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-22(2,3)29-21(28)27-11-8-14(9-12-27)18-13-16-15(7-10-24-20(16)26-18)17-5-4-6-19(23)25-17/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 4-[4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90412644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).