3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C19H13ClF5N3 — CID 18519959

IUPAC3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H13ClF5N3/c20-10-3-9(6-27-7-10)19(8-26)4-11-1-2-12(5-19)28(11)18-16(24)14(22)13(21)15(23)17(18)25/h3,6-7,11-12H,1-2,4-5H2
InChIKeyWMOCUHIZMIVWNL-UHFFFAOYSA-N
MW413.78 g/mol
LogP5.02
Rot. Bonds2

About 3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18519959) has the molecular formula C19H13ClF5N3 and a molecular weight of 413.78 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18519959
Molecular FormulaC19H13ClF5N3
Molecular Weight413.78 g/mol
Exact Mass413.07
IUPAC Name3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H13ClF5N3/c20-10-3-9(6-27-7-10)19(8-26)4-11-1-2-12(5-19)28(11)18-16(24)14(22)13(21)15(23)17(18)25/h3,6-7,11-12H,1-2,4-5H2
InChIKeyWMOCUHIZMIVWNL-UHFFFAOYSA-N
XLogP5.02
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.78
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18519959) is 3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is WMOCUHIZMIVWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5N3/c20-10-3-9(6-27-7-10)19(8-26)4-11-1-2-12(5-19)28(11)18-16(24)14(22)13(21)15(23)17(18)25/h3,6-7,11-12H,1-2,4-5H2.
What are the key properties of 3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 413.78 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18519959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).