[3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C22H18ClF4N3O2 — CID 163389338

About [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 163389338) has the molecular formula C22H18ClF4N3O2 and a molecular weight of 467.85 g/mol. Its IUPAC name is [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

• Compound Name: [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
• PubChem CID: 163389338
• Molecular Formula: C22H18ClF4N3O2
• Molecular Weight: 467.85 g/mol
• Exact Mass: 467.10
• IUPAC Name: [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
• SMILES: O=C(c1ccc2c(-c3ccc(Cl)c(F)c3)cn(CC(F)(F)F)c2n1)N1CC2CCC(C1)O2
• InChI: InChI=1S/C22H18ClF4N3O2/c23-17-5-1-12(7-18(17)24)16-10-30(11-22(25,26)27)20-15(16)4-6-19(28-20)21(31)29-8-13-2-3-14(9-29)32-13/h1,4-7,10,13-14H,2-3,8-9,11H2
• InChIKey: XKYYMQHSGQGXFJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.85
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The IUPAC name of [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 163389338) is [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

What is the SMILES notation for [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The canonical SMILES for [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1ccc2c(-c3ccc(Cl)c(F)c3)cn(CC(F)(F)F)c2n1)N1CC2CCC(C1)O2.

What is the InChIKey of [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The InChIKey is XKYYMQHSGQGXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O2/c23-17-5-1-12(7-18(17)24)16-10-30(11-22(25,26)27)20-15(16)4-6-19(28-20)21(31)29-8-13-2-3-14(9-29)32-13/h1,4-7,10,13-14H,2-3,8-9,11H2.

What are the key properties of [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

[3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 467.85 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 163389338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).