[2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate

About [2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate

[2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate (PubChem CID 175285767) has the molecular formula C21H21Br2F3N2O2 and a molecular weight of 550.21 g/mol. Its IUPAC name is [2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name	[2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate
PubChem CID	175285767
Molecular Formula	C21H21Br2F3N2O2
Molecular Weight	550.21 g/mol
Exact Mass	547.99
IUPAC Name	[2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate
SMILES	CC(C)(C)NC(=O)OCC(c1cc(F)cc(F)c1)c1nc(Br)c2c(c1Br)CC(F)C2
InChI	InChI=1S/C21H21Br2F3N2O2/c1-21(2,3)28-20(29)30-9-16(10-4-11(24)6-12(25)5-10)18-17(22)14-7-13(26)8-15(14)19(23)27-18/h4-6,13,16H,7-9H2,1-3H3,(H,28,29)
InChIKey	BQVNVDIVSRSKOS-UHFFFAOYSA-N
XLogP	5.98
TPSA	51.22 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.21
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate?

The IUPAC name of [2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate (CID 175285767) is [2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate.

What is the SMILES notation for [2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate?

The canonical SMILES for [2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC(c1cc(F)cc(F)c1)c1nc(Br)c2c(c1Br)CC(F)C2.

What is the InChIKey of [2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate?

The InChIKey is BQVNVDIVSRSKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2F3N2O2/c1-21(2,3)28-20(29)30-9-16(10-4-11(24)6-12(25)5-10)18-17(22)14-7-13(26)8-15(14)19(23)27-18/h4-6,13,16H,7-9H2,1-3H3,(H,28,29).

What are the key properties of [2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate?

[2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate has a molecular weight of 550.21 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,4-dibromo-6-fluoro-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-2-(3,5-difluorophenyl)ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175285767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).