2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine

C29H35FN8 — CID 177306185

About 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine

2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine (PubChem CID 177306185) has the molecular formula C29H35FN8 and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine.

Molecular Properties

• Compound Name: 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine
• PubChem CID: 177306185
• Molecular Formula: C29H35FN8
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.30
• IUPAC Name: 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine
• SMILES: NC(CC12CCC(F)(CC1)CC2)c1ccc2nc(Cn3cc(-c4cncc(N5CCCC5)c4)nn3)cn2c1
• InChI: InChI=1S/C29H35FN8/c30-29-8-5-28(6-9-29,7-10-29)14-25(31)21-3-4-27-33-23(18-37(27)17-21)19-38-20-26(34-35-38)22-13-24(16-32-15-22)36-11-1-2-12-36/h3-4,13,15-18,20,25H,1-2,5-12,14,19,31H2
• InChIKey: QEAMMAHZEYYERA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 90.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine?

The IUPAC name of 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine (CID 177306185) is 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine.

What is the SMILES notation for 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine?

The canonical SMILES for 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine is NC(CC12CCC(F)(CC1)CC2)c1ccc2nc(Cn3cc(-c4cncc(N5CCCC5)c4)nn3)cn2c1.

What is the InChIKey of 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine?

The InChIKey is QEAMMAHZEYYERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8/c30-29-8-5-28(6-9-29,7-10-29)14-25(31)21-3-4-27-33-23(18-37(27)17-21)19-38-20-26(34-35-38)22-13-24(16-32-15-22)36-11-1-2-12-36/h3-4,13,15-18,20,25H,1-2,5-12,14,19,31H2.

What are the key properties of 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine?

2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine has a molecular weight of 514.65 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]ethanamine is sourced from PubChem (CID 177306185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).