2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C25H28ClFN4O4 — CID 10391377

About 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 10391377) has the molecular formula C25H28ClFN4O4 and a molecular weight of 502.97 g/mol. Its IUPAC name is 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• PubChem CID: 10391377
• Molecular Formula: C25H28ClFN4O4
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• SMILES: O=C(c1cc(Cl)cnc1NCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2)N1CCOCC1
• InChI: InChI=1S/C25H28ClFN4O4/c26-16-11-22(25(33)30-7-9-34-10-8-30)24(28-14-16)29-15-23(32)31-18-3-4-19(31)13-21(12-18)35-20-5-1-17(27)2-6-20/h1-2,5-6,11,14,18-19,21H,3-4,7-10,12-13,15H2,(H,28,29)/t18-,19+,21?
• InChIKey: LJGULERIZMFIDR-PMSBKCLSSA-N
• XLogP: 3.36
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The IUPAC name of 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 10391377) is 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

What is the SMILES notation for 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The canonical SMILES for 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is O=C(c1cc(Cl)cnc1NCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2)N1CCOCC1.

What is the InChIKey of 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The InChIKey is LJGULERIZMFIDR-PMSBKCLSSA-N. The full InChI is InChI=1S/C25H28ClFN4O4/c26-16-11-22(25(33)30-7-9-34-10-8-30)24(28-14-16)29-15-23(32)31-18-3-4-19(31)13-21(12-18)35-20-5-1-17(27)2-6-20/h1-2,5-6,11,14,18-19,21H,3-4,7-10,12-13,15H2,(H,28,29)/t18-,19+,21?.

What are the key properties of 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 502.97 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-3-(morpholine-4-carbonyl)-2-pyridinyl]amino]-1-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 10391377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).