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

C24H25FN4O2 — CID 90420504

IUPAC3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4C(=O)N(C)C)cc12
InChIInChI=1S/C24H25FN4O2/c1-28(2)24(30)29-16-5-6-17(29)11-14(10-16)21-13-20-18(8-9-26-23(20)27-21)19-12-15(25)4-7-22(19)31-3/h4,7-10,12-13,16-17H,5-6,11H2,1-3H3,(H,26,27)
InChIKeyPLWOJBZQIQAOGA-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.68
Rot. Bonds3

About 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-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,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (PubChem CID 90420504) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-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,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
PubChem CID90420504
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4C(=O)N(C)C)cc12
InChIInChI=1S/C24H25FN4O2/c1-28(2)24(30)29-16-5-6-17(29)11-14(10-16)21-13-20-18(8-9-26-23(20)27-21)19-12-15(25)4-7-22(19)31-3/h4,7-10,12-13,16-17H,5-6,11H2,1-3H3,(H,26,27)
InChIKeyPLWOJBZQIQAOGA-UHFFFAOYSA-N
XLogP4.68
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (CID 90420504) is 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4C(=O)N(C)C)cc12.
What is the InChIKey of 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The InChIKey is PLWOJBZQIQAOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-28(2)24(30)29-16-5-6-17(29)11-14(10-16)21-13-20-18(8-9-26-23(20)27-21)19-12-15(25)4-7-22(19)31-3/h4,7-10,12-13,16-17H,5-6,11H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-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,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 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,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is sourced from PubChem (CID 90420504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).