3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane

C111H161ClF8N22O5 — CID 158925475

About 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane

3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 158925475) has the molecular formula C111H161ClF8N22O5 and a molecular weight of 2071.09 g/mol. Its IUPAC name is 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 158925475
• Molecular Formula: C111H161ClF8N22O5
• Molecular Weight: 2071.09 g/mol
• Exact Mass: 2069.26
• IUPAC Name: 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: CC(C)(C)N1CC2CC(C1)N2C(c1ccc(Cl)nc1)C(F)(F)F.CC(C)(C)N1CC2CC(C1)N2Cc1cc[nH]c(=O)c1.CC(C)(C)N1CC2CC(C1)N2Cc1ccc(=O)[nH]c1.CC(C)(C)N1CC2CC(C1)N2Cc1ccc(C#N)nc1.COc1ccc(C(N2C3CC2CN(C(C)(C)C)C3)C(F)(F)F)cn1.COc1ccnc(CN2C3CC2CN(C(C)(C)C)C3)c1F.COc1cnc(CN2C3CC2CN(C(C)(C)C)C3)c(F)c1
• InChI: InChI=1S/C17H24F3N3O.C16H21ClF3N3.2C16H24FN3O.C16H22N4.2C15H23N3O/c1-16(2,3)22-9-12-7-13(10-22)23(12)15(17(18,19)20)11-5-6-14(24-4)21-8-11;1-15(2,3)22-8-11-6-12(9-22)23(11)14(16(18,19)20)10-4-5-13(17)21-7-10;1-16(2,3)19-8-11-5-12(9-19)20(11)10-15-14(17)6-13(21-4)7-18-15;1-16(2,3)19-8-11-7-12(9-19)20(11)10-13-15(17)14(21-4)5-6-18-13;1-16(2,3)19-10-14-6-15(11-19)20(14)9-12-4-5-13(7-17)18-8-12;1-15(2,3)17-9-12-6-13(10-17)18(12)8-11-4-5-14(19)16-7-11;1-15(2,3)17-9-12-7-13(10-17)18(12)8-11-4-5-16-14(19)6-11/h5-6,8,12-13,15H,7,9-10H2,1-4H3;4-5,7,11-12,14H,6,8-9H2,1-3H3;6-7,11-12H,5,8-10H2,1-4H3;5-6,11-12H,7-10H2,1-4H3;4-5,8,14-15H,6,9-11H2,1-3H3;4-5,7,12-13H,6,8-10H2,1-3H3,(H,16,19);4-6,12-13H,7-10H2,1-3H3,(H,16,19)
• InChIKey: JIJQOUYYYVOVDG-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 227.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2071.09
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane?

The IUPAC name of 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane (CID 158925475) is 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane.

What is the SMILES notation for 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane?

The canonical SMILES for 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)N1CC2CC(C1)N2C(c1ccc(Cl)nc1)C(F)(F)F.CC(C)(C)N1CC2CC(C1)N2Cc1cc[nH]c(=O)c1.CC(C)(C)N1CC2CC(C1)N2Cc1ccc(=O)[nH]c1.CC(C)(C)N1CC2CC(C1)N2Cc1ccc(C#N)nc1.COc1ccc(C(N2C3CC2CN(C(C)(C)C)C3)C(F)(F)F)cn1.COc1ccnc(CN2C3CC2CN(C(C)(C)C)C3)c1F.COc1cnc(CN2C3CC2CN(C(C)(C)C)C3)c(F)c1.

What is the InChIKey of 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane?

The InChIKey is JIJQOUYYYVOVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O.C16H21ClF3N3.2C16H24FN3O.C16H22N4.2C15H23N3O/c1-16(2,3)22-9-12-7-13(10-22)23(12)15(17(18,19)20)11-5-6-14(24-4)21-8-11;1-15(2,3)22-8-11-6-12(9-22)23(11)14(16(18,19)20)10-4-5-13(17)21-7-10;1-16(2,3)19-8-11-5-12(9-19)20(11)10-15-14(17)6-13(21-4)7-18-15;1-16(2,3)19-8-11-7-12(9-19)20(11)10-13-15(17)14(21-4)5-6-18-13;1-16(2,3)19-10-14-6-15(11-19)20(14)9-12-4-5-13(7-17)18-8-12;1-15(2,3)17-9-12-6-13(10-17)18(12)8-11-4-5-14(19)16-7-11;1-15(2,3)17-9-12-7-13(10-17)18(12)8-11-4-5-16-14(19)6-11/h5-6,8,12-13,15H,7,9-10H2,1-4H3;4-5,7,11-12,14H,6,8-9H2,1-3H3;6-7,11-12H,5,8-10H2,1-4H3;5-6,11-12H,7-10H2,1-4H3;4-5,8,14-15H,6,9-11H2,1-3H3;4-5,7,12-13H,6,8-10H2,1-3H3,(H,16,19);4-6,12-13H,7-10H2,1-3H3,(H,16,19).

What are the key properties of 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane?

3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 2071.09 g/mol, XLogP of 16.59, 17 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-6-[1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]-3,6-diazabicyclo[3.1.1]heptane;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 158925475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).