5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)

C63H76F11N15O2 — CID 158179060

About 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)

5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine) (PubChem CID 158179060) has the molecular formula C63H76F11N15O2 and a molecular weight of 1284.38 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine).

Molecular Properties

• Compound Name: 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)
• PubChem CID: 158179060
• Molecular Formula: C63H76F11N15O2
• Molecular Weight: 1284.38 g/mol
• Exact Mass: 1283.61
• IUPAC Name: 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)
• SMILES: CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CC(F)C3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CC(F)C3)C[C@@H]12
• InChI: InChI=1S/2C21H25F4N5O.C21H26F3N5/c2*1-10(2)30-17(19-14-4-13(5-15(14)19)29-8-12(22)9-29)6-16(28-30)11-3-18(20(26)27-7-11)31-21(23,24)25;1-11(2)29-18(19-14-7-13(8-15(14)19)28-4-3-5-28)9-17(27-29)12-6-16(21(22,23)24)20(25)26-10-12/h2*3,6-7,10,12-15,19H,4-5,8-9H2,1-2H3,(H2,26,27);6,9-11,13-15,19H,3-5,7-8H2,1-2H3,(H2,25,26)/t3*13?,14-,15+,19?
• InChIKey: FYIWRMTVQCVPEZ-HGXGRAGUSA-N
• XLogP: 12.63
• TPSA: 198.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.38
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)?

The IUPAC name of 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine) (CID 158179060) is 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine).

What is the SMILES notation for 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)?

The canonical SMILES for 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine) is CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CC(F)C3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CC(F)C3)C[C@@H]12.

What is the InChIKey of 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)?

The InChIKey is FYIWRMTVQCVPEZ-HGXGRAGUSA-N. The full InChI is InChI=1S/2C21H25F4N5O.C21H26F3N5/c2*1-10(2)30-17(19-14-4-13(5-15(14)19)29-8-12(22)9-29)6-16(28-30)11-3-18(20(26)27-7-11)31-21(23,24)25;1-11(2)29-18(19-14-7-13(8-15(14)19)28-4-3-5-28)9-17(27-29)12-6-16(21(22,23)24)20(25)26-10-12/h2*3,6-7,10,12-15,19H,4-5,8-9H2,1-2H3,(H2,26,27);6,9-11,13-15,19H,3-5,7-8H2,1-2H3,(H2,25,26)/t3*13?,14-,15+,19?.

What are the key properties of 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)?

5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine) has a molecular weight of 1284.38 g/mol, XLogP of 12.63, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1R,5S)-3-(azetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1R,5S)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine) is sourced from PubChem (CID 158179060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).