5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

C68H81F9N16O3 — CID 158957906

About 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 158957906) has the molecular formula C68H81F9N16O3 and a molecular weight of 1341.49 g/mol. Its IUPAC name is 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 158957906
• Molecular Formula: C68H81F9N16O3
• Molecular Weight: 1341.49 g/mol
• Exact Mass: 1340.65
• IUPAC Name: 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3C[C@@H]4C[C@H]3CO4)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3C[C@@H]4C[C@H]3CO4)C[C@@H]12.[C-]#[N+]C1CN(C2C[C@@H]3C(c4cc(-c5cnc(N)c(C(F)(F)F)c5)nn4C(C)C)[C@@H]3C2)C1
• InChI: InChI=1S/C23H28F3N5O2.C23H28F3N5O.C22H25F3N6/c1-11(2)31-19(7-18(29-31)12-3-20(22(27)28-8-12)33-23(24,25)26)21-16-5-13(6-17(16)21)30-9-15-4-14(30)10-32-15;1-11(2)31-20(7-19(29-31)12-3-18(23(24,25)26)22(27)28-8-12)21-16-5-13(6-17(16)21)30-9-15-4-14(30)10-32-15;1-11(2)31-19(20-15-5-14(6-16(15)20)30-9-13(10-30)27-3)7-18(29-31)12-4-17(22(23,24)25)21(26)28-8-12/h3,7-8,11,13-17,21H,4-6,9-10H2,1-2H3,(H2,27,28);3,7-8,11,13-17,21H,4-6,9-10H2,1-2H3,(H2,27,28);4,7-8,11,13-16,20H,5-6,9-10H2,1-2H3,(H2,26,28)/t2*13?,14-,15-,16-,17+,21?;14?,15-,16+,20?/m00./s1
• InChIKey: JMGAGDDFWSTMEH-ZYVVLFFCSA-N
• XLogP: 12.29
• TPSA: 211.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.49
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 158957906) is 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3C[C@@H]4C[C@H]3CO4)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3C[C@@H]4C[C@H]3CO4)C[C@@H]12.[C-]#[N+]C1CN(C2C[C@@H]3C(c4cc(-c5cnc(N)c(C(F)(F)F)c5)nn4C(C)C)[C@@H]3C2)C1.

What is the InChIKey of 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is JMGAGDDFWSTMEH-ZYVVLFFCSA-N. The full InChI is InChI=1S/C23H28F3N5O2.C23H28F3N5O.C22H25F3N6/c1-11(2)31-19(7-18(29-31)12-3-20(22(27)28-8-12)33-23(24,25)26)21-16-5-13(6-17(16)21)30-9-15-4-14(30)10-32-15;1-11(2)31-20(7-19(29-31)12-3-18(23(24,25)26)22(27)28-8-12)21-16-5-13(6-17(16)21)30-9-15-4-14(30)10-32-15;1-11(2)31-19(20-15-5-14(6-16(15)20)30-9-13(10-30)27-3)7-18(29-31)12-4-17(22(23,24)25)21(26)28-8-12/h3,7-8,11,13-17,21H,4-6,9-10H2,1-2H3,(H2,27,28);3,7-8,11,13-17,21H,4-6,9-10H2,1-2H3,(H2,27,28);4,7-8,11,13-16,20H,5-6,9-10H2,1-2H3,(H2,26,28)/t2*13?,14-,15-,16-,17+,21?;14?,15-,16+,20?/m00./s1.

What are the key properties of 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1341.49 g/mol, XLogP of 12.29, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1S,5R)-3-(3-isocyanoazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 158957906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).