1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone

C25H30FN3O3 — CID 163434168

About 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone

1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone (PubChem CID 163434168) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone
• PubChem CID: 163434168
• Molecular Formula: C25H30FN3O3
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.23
• IUPAC Name: 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone
• SMILES: CC(F)Oc1cccc(-c2nn(C(C)C)c3cc(C(=O)CC4CCCC[C@@H]4O)cnc23)c1
• InChI: InChI=1S/C25H30FN3O3/c1-15(2)29-21-12-19(23(31)13-17-7-4-5-10-22(17)30)14-27-25(21)24(28-29)18-8-6-9-20(11-18)32-16(3)26/h6,8-9,11-12,14-17,22,30H,4-5,7,10,13H2,1-3H3/t16?,17?,22-/m0/s1
• InChIKey: JPHNMGLCWIXGKE-XWTGJVNOSA-N
• XLogP: 5.50
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone?

The IUPAC name of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone (CID 163434168) is 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone.

What is the SMILES notation for 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone?

The canonical SMILES for 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone is CC(F)Oc1cccc(-c2nn(C(C)C)c3cc(C(=O)CC4CCCC[C@@H]4O)cnc23)c1.

What is the InChIKey of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone?

The InChIKey is JPHNMGLCWIXGKE-XWTGJVNOSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-15(2)29-21-12-19(23(31)13-17-7-4-5-10-22(17)30)14-27-25(21)24(28-29)18-8-6-9-20(11-18)32-16(3)26/h6,8-9,11-12,14-17,22,30H,4-5,7,10,13H2,1-3H3/t16?,17?,22-/m0/s1.

What are the key properties of 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone?

1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone has a molecular weight of 439.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(2S)-2-hydroxycyclohexyl]ethanone is sourced from PubChem (CID 163434168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).