3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide

C23H23FN4O2 — CID 90419775

IUPAC3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
SMILESCNC(=O)N1C2C=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC1CC2
InChIInChI=1S/C23H23FN4O2/c1-25-23(29)28-15-4-5-16(28)10-13(9-15)20-12-19-17(7-8-26-22(19)27-20)18-11-14(24)3-6-21(18)30-2/h3,6-9,11-12,15-16H,4-5,10H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyPAZLIJPCZICIAO-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.34
Rot. Bonds3

About 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide

3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (PubChem CID 90419775) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide.

Molecular Properties

Compound Name3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
PubChem CID90419775
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
SMILESCNC(=O)N1C2C=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC1CC2
InChIInChI=1S/C23H23FN4O2/c1-25-23(29)28-15-4-5-16(28)10-13(9-15)20-12-19-17(7-8-26-22(19)27-20)18-11-14(24)3-6-21(18)30-2/h3,6-9,11-12,15-16H,4-5,10H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyPAZLIJPCZICIAO-UHFFFAOYSA-N
XLogP4.34
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The IUPAC name of 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (CID 90419775) is 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide.
What is the SMILES notation for 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The canonical SMILES for 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is CNC(=O)N1C2C=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC1CC2.
What is the InChIKey of 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The InChIKey is PAZLIJPCZICIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-25-23(29)28-15-4-5-16(28)10-13(9-15)20-12-19-17(7-8-26-22(19)27-20)18-11-14(24)3-6-21(18)30-2/h3,6-9,11-12,15-16H,4-5,10H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is sourced from PubChem (CID 90419775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).