[3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone

C21H20F3IN4O2 — CID 163921764

About [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone

[3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 163921764) has the molecular formula C21H20F3IN4O2 and a molecular weight of 544.32 g/mol. Its IUPAC name is [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
• PubChem CID: 163921764
• Molecular Formula: C21H20F3IN4O2
• Molecular Weight: 544.32 g/mol
• Exact Mass: 544.06
• IUPAC Name: [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
• SMILES: O=C(c1cc2c(cn1)c(Cc1ccccc1I)nn2CC(F)(F)F)N1CCCOCC1
• InChI: InChI=1S/C21H20F3IN4O2/c22-21(23,24)13-29-19-11-18(20(30)28-6-3-8-31-9-7-28)26-12-15(19)17(27-29)10-14-4-1-2-5-16(14)25/h1-2,4-5,11-12H,3,6-10,13H2
• InChIKey: RAZOMIHEIKQUTP-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.32
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?

The IUPAC name of [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone (CID 163921764) is [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone.

What is the SMILES notation for [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?

The canonical SMILES for [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone is O=C(c1cc2c(cn1)c(Cc1ccccc1I)nn2CC(F)(F)F)N1CCCOCC1.

What is the InChIKey of [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?

The InChIKey is RAZOMIHEIKQUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3IN4O2/c22-21(23,24)13-29-19-11-18(20(30)28-6-3-8-31-9-7-28)26-12-15(19)17(27-29)10-14-4-1-2-5-16(14)25/h1-2,4-5,11-12H,3,6-10,13H2.

What are the key properties of [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone?

[3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 544.32 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 163921764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).