1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine

C26H28FN5O — CID 90362920

IUPAC1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine
SMILESCc1ccc2ncc(F)c(CCC34CCC(NCc5cnc6[nH]ccc6c5)(CC3)CO4)c2n1
InChIInChI=1S/C26H28FN5O/c1-17-2-3-22-23(32-17)20(21(27)15-29-22)4-6-26-9-7-25(8-10-26,16-33-26)31-14-18-12-19-5-11-28-24(19)30-13-18/h2-3,5,11-13,15,31H,4,6-10,14,16H2,1H3,(H,28,30)
InChIKeyLQVPCNBPWRDUST-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.76
Rot. Bonds6

About 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine

1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine (PubChem CID 90362920) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine.

Molecular Properties

Compound Name1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine
PubChem CID90362920
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine
SMILESCc1ccc2ncc(F)c(CCC34CCC(NCc5cnc6[nH]ccc6c5)(CC3)CO4)c2n1
InChIInChI=1S/C26H28FN5O/c1-17-2-3-22-23(32-17)20(21(27)15-29-22)4-6-26-9-7-25(8-10-26,16-33-26)31-14-18-12-19-5-11-28-24(19)30-13-18/h2-3,5,11-13,15,31H,4,6-10,14,16H2,1H3,(H,28,30)
InChIKeyLQVPCNBPWRDUST-UHFFFAOYSA-N
XLogP4.76
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine?
The IUPAC name of 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine (CID 90362920) is 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine.
What is the SMILES notation for 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine?
The canonical SMILES for 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine is Cc1ccc2ncc(F)c(CCC34CCC(NCc5cnc6[nH]ccc6c5)(CC3)CO4)c2n1.
What is the InChIKey of 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine?
The InChIKey is LQVPCNBPWRDUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-17-2-3-22-23(32-17)20(21(27)15-29-22)4-6-26-9-7-25(8-10-26,16-33-26)31-14-18-12-19-5-11-28-24(19)30-13-18/h2-3,5,11-13,15,31H,4,6-10,14,16H2,1H3,(H,28,30).
What are the key properties of 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine?
1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine has a molecular weight of 445.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 90362920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).