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

C29H35FN8 — CID 176815806

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

N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanamine (PubChem CID 176815806) has the molecular formula C29H35FN8 and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanamine.

Molecular Properties

• Compound Name: N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanamine
• PubChem CID: 176815806
• Molecular Formula: C29H35FN8
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.30
• IUPAC Name: N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanamine
• SMILES: FC12CCC(CNCc3ccc4nc(Cn5cc(-c6cncc(N7CCCC7)c6)nn5)cn4c3)(CC1)CC2
• InChI: InChI=1S/C29H35FN8/c30-29-8-5-28(6-9-29,7-10-29)21-32-14-22-3-4-27-33-24(18-37(27)17-22)19-38-20-26(34-35-38)23-13-25(16-31-15-23)36-11-1-2-12-36/h3-4,13,15-18,20,32H,1-2,5-12,14,19,21H2
• InChIKey: MIZNAHZQUVUCBF-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 76.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanamine (CID 176815806) is N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanamine.

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

The canonical SMILES for N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanamine is FC12CCC(CNCc3ccc4nc(Cn5cc(-c6cncc(N7CCCC7)c6)nn5)cn4c3)(CC1)CC2.

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

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

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

N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanamine has a molecular weight of 514.65 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanamine is sourced from PubChem (CID 176815806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).