tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C27H27FN4O3 — CID 90412294

IUPACtert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=CC4CCC(C3)N4C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C27H27FN4O3/c1-27(2,3)35-26(33)32-18-6-7-19(32)10-15(9-18)22-12-21-24(16(13-29)14-30-25(21)31-22)20-11-17(28)5-8-23(20)34-4/h5,8-9,11-12,14,18-19H,6-7,10H2,1-4H3,(H,30,31)
InChIKeyMHTKNSSWOZLWBE-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.80
Rot. Bonds3

About tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 90412294) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID90412294
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Nametert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=CC4CCC(C3)N4C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C27H27FN4O3/c1-27(2,3)35-26(33)32-18-6-7-19(32)10-15(9-18)22-12-21-24(16(13-29)14-30-25(21)31-22)20-11-17(28)5-8-23(20)34-4/h5,8-9,11-12,14,18-19H,6-7,10H2,1-4H3,(H,30,31)
InChIKeyMHTKNSSWOZLWBE-UHFFFAOYSA-N
XLogP5.80
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 90412294) is tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=CC4CCC(C3)N4C(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is MHTKNSSWOZLWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-27(2,3)35-26(33)32-18-6-7-19(32)10-15(9-18)22-12-21-24(16(13-29)14-30-25(21)31-22)20-11-17(28)5-8-23(20)34-4/h5,8-9,11-12,14,18-19H,6-7,10H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 90412294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).