6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine

C20H25ClF2N4O — CID 123199640

About 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine

6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine (PubChem CID 123199640) has the molecular formula C20H25ClF2N4O and a molecular weight of 410.90 g/mol. Its IUPAC name is 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine
• PubChem CID: 123199640
• Molecular Formula: C20H25ClF2N4O
• Molecular Weight: 410.90 g/mol
• Exact Mass: 410.17
• IUPAC Name: 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine
• SMILES: CC=CC(=CC)COC1CN(c2nn(C(C)C)c3cc(Cl)ncc23)CC1(F)F
• InChI: InChI=1S/C20H25ClF2N4O/c1-5-7-14(6-2)11-28-17-10-26(12-20(17,22)23)19-15-9-24-18(21)8-16(15)27(25-19)13(3)4/h5-9,13,17H,10-12H2,1-4H3
• InChIKey: DFHBULXSHXUBDR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.90
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine?

The IUPAC name of 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine (CID 123199640) is 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine.

What is the SMILES notation for 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine?

The canonical SMILES for 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine is CC=CC(=CC)COC1CN(c2nn(C(C)C)c3cc(Cl)ncc23)CC1(F)F.

What is the InChIKey of 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine?

The InChIKey is DFHBULXSHXUBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N4O/c1-5-7-14(6-2)11-28-17-10-26(12-20(17,22)23)19-15-9-24-18(21)8-16(15)27(25-19)13(3)4/h5-9,13,17H,10-12H2,1-4H3.

What are the key properties of 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine?

6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine has a molecular weight of 410.90 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[4-(2-ethylidenepent-3-enoxy)-3,3-difluoropyrrolidin-1-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 123199640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).