4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride

C41H41ClF2N6O2 — CID 159742361

IUPAC4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C#N)cc3)c1)C2.Cl.N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIInChI=1S/C23H24FN3O2.C18H16FN3.ClH/c1-23(2,3)29-22(28)27-17-8-9-20(27)18(11-17)16-10-19(21(24)26-13-16)15-6-4-14(12-25)5-7-15;19-18-16(12-3-1-11(9-20)2-4-12)7-13(10-21-18)15-8-14-5-6-17(15)22-14;/h4-7,10,13,17-18,20H,8-9,11H2,1-3H3;1-4,7,10,14-15,17,22H,5-6,8H2;1H
InChIKeyLMDSEHCKQFBMCI-UHFFFAOYSA-N
MW723.27 g/mol
LogP8.80
Rot. Bonds4

About 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride

4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride (PubChem CID 159742361) has the molecular formula C41H41ClF2N6O2 and a molecular weight of 723.27 g/mol. Its IUPAC name is 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride.

Molecular Properties

Compound Name4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride
PubChem CID159742361
Molecular FormulaC41H41ClF2N6O2
Molecular Weight723.27 g/mol
Exact Mass722.29
IUPAC Name4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C#N)cc3)c1)C2.Cl.N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIInChI=1S/C23H24FN3O2.C18H16FN3.ClH/c1-23(2,3)29-22(28)27-17-8-9-20(27)18(11-17)16-10-19(21(24)26-13-16)15-6-4-14(12-25)5-7-15;19-18-16(12-3-1-11(9-20)2-4-12)7-13(10-21-18)15-8-14-5-6-17(15)22-14;/h4-7,10,13,17-18,20H,8-9,11H2,1-3H3;1-4,7,10,14-15,17,22H,5-6,8H2;1H
InChIKeyLMDSEHCKQFBMCI-UHFFFAOYSA-N
XLogP8.80
TPSA114.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.27
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride with MolForge

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Related Compounds

2-(5-(4-Cyano-phenyl)-6-fluoro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester
CID 89655578
Tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tris(difluoromethane);3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]heptane;3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene;3-iodopyridine
CID 90810330
Tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 159589514
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)boronic acid
CID 161412029
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;(4-methylphenyl)boronic acid
CID 158630863
Tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 159043040
Tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-isocyanophenyl)boronic acid
CID 162226346

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride?
The IUPAC name of 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride (CID 159742361) is 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride.
What is the SMILES notation for 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride?
The canonical SMILES for 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C#N)cc3)c1)C2.Cl.N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.
What is the InChIKey of 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride?
The InChIKey is LMDSEHCKQFBMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2.C18H16FN3.ClH/c1-23(2,3)29-22(28)27-17-8-9-20(27)18(11-17)16-10-19(21(24)26-13-16)15-6-4-14(12-25)5-7-15;19-18-16(12-3-1-11(9-20)2-4-12)7-13(10-21-18)15-8-14-5-6-17(15)22-14;/h4-7,10,13,17-18,20H,8-9,11H2,1-3H3;1-4,7,10,14-15,17,22H,5-6,8H2;1H.
What are the key properties of 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride?
4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride has a molecular weight of 723.27 g/mol, XLogP of 8.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride is sourced from PubChem (CID 159742361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).