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

C25H28ClFN4O4 — CID 10006266

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

2-[[5-chloro-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-pyridinyl]amino]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 10006266) has the molecular formula C25H28ClFN4O4 and a molecular weight of 502.97 g/mol. Its IUPAC name is 2-[[5-chloro-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-pyridinyl]amino]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-chloro-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-pyridinyl]amino]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• PubChem CID: 10006266
• Molecular Formula: C25H28ClFN4O4
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[[5-chloro-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-pyridinyl]amino]-1-[(1S,5R)-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)N1CC[C@H](O)C1
• InChI: InChI=1S/C25H28ClFN4O4/c26-15-9-22(25(34)30-8-7-19(32)14-30)24(28-12-15)29-13-23(33)31-17-3-4-18(31)11-21(10-17)35-20-5-1-16(27)2-6-20/h1-2,5-6,9,12,17-19,21,32H,3-4,7-8,10-11,13-14H2,(H,28,29)/t17-,18+,19-,21?/m0/s1
• InChIKey: IGVROVHHQHQCLG-GSTYJUAJSA-N
• XLogP: 3.09
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• 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	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-pyridinyl]amino]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 10006266) is 2-[[5-chloro-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-pyridinyl]amino]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

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

The canonical SMILES for 2-[[5-chloro-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-pyridinyl]amino]-1-[(1S,5R)-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)N1CC[C@H](O)C1.

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

The InChIKey is IGVROVHHQHQCLG-GSTYJUAJSA-N. The full InChI is InChI=1S/C25H28ClFN4O4/c26-15-9-22(25(34)30-8-7-19(32)14-30)24(28-12-15)29-13-23(33)31-17-3-4-18(31)11-21(10-17)35-20-5-1-16(27)2-6-20/h1-2,5-6,9,12,17-19,21,32H,3-4,7-8,10-11,13-14H2,(H,28,29)/t17-,18+,19-,21?/m0/s1.

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

2-[[5-chloro-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-pyridinyl]amino]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 502.97 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-pyridinyl]amino]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 10006266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).