N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide

C23H27ClFN5O3 — CID 10412685

About N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide

N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide (PubChem CID 10412685) has the molecular formula C23H27ClFN5O3 and a molecular weight of 475.95 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide
• PubChem CID: 10412685
• Molecular Formula: C23H27ClFN5O3
• Molecular Weight: 475.95 g/mol
• Exact Mass: 475.18
• IUPAC Name: N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide
• SMILES: NCCNC(=O)c1cc(Cl)cnc1NCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
• InChI: InChI=1S/C23H27ClFN5O3/c24-14-9-20(23(32)27-8-7-26)22(28-12-14)29-13-21(31)30-16-3-4-17(30)11-19(10-16)33-18-5-1-15(25)2-6-18/h1-2,5-6,9,12,16-17,19H,3-4,7-8,10-11,13,26H2,(H,27,32)(H,28,29)/t16-,17+,19?
• InChIKey: HCVVBRPVSFLVLA-JJTKIYQPSA-N
• XLogP: 2.58
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.95
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?

The IUPAC name of N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide (CID 10412685) is N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide is NCCNC(=O)c1cc(Cl)cnc1NCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2.

What is the InChIKey of N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?

The InChIKey is HCVVBRPVSFLVLA-JJTKIYQPSA-N. The full InChI is InChI=1S/C23H27ClFN5O3/c24-14-9-20(23(32)27-8-7-26)22(28-12-14)29-13-21(31)30-16-3-4-17(30)11-19(10-16)33-18-5-1-15(25)2-6-18/h1-2,5-6,9,12,16-17,19H,3-4,7-8,10-11,13,26H2,(H,27,32)(H,28,29)/t16-,17+,19?.

What are the key properties of N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?

N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide has a molecular weight of 475.95 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 10412685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).