3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

C68H86F9N15O4 — CID 159918597

About 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 159918597) has the molecular formula C68H86F9N15O4 and a molecular weight of 1348.52 g/mol. Its IUPAC name is 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
• PubChem CID: 159918597
• Molecular Formula: C68H86F9N15O4
• Molecular Weight: 1348.52 g/mol
• Exact Mass: 1347.68
• IUPAC Name: 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-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]2CC3(C[C@@H]12)CN(CCCO)C3.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@@H]1[C@H]2CC[C@@H](N3CCOCC3)[C@H]21.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC3(CCN3C3COC3)C[C@@H]12
• InChI: InChI=1S/C23H28F3N5O2.C23H30F3N5O.C22H28F3N5O/c1-12(2)31-18(6-17(29-31)13-5-19(21(27)28-9-13)33-23(24,25)26)20-15-7-22(8-16(15)20)3-4-30(22)14-10-32-11-14;1-13(2)31-19(7-18(29-31)14-6-17(23(24,25)26)21(27)28-10-14)20-15-8-22(9-16(15)20)11-30(12-22)4-3-5-32;1-12(2)30-18(20-14-3-4-17(19(14)20)29-5-7-31-8-6-29)10-16(28-30)13-9-15(22(23,24)25)21(26)27-11-13/h5-6,9,12,14-16,20H,3-4,7-8,10-11H2,1-2H3,(H2,27,28);6-7,10,13,15-16,20,32H,3-5,8-9,11-12H2,1-2H3,(H2,27,28);9-12,14,17,19-20H,3-8H2,1-2H3,(H2,26,27)/t15-,16+,20?,22?;15-,16+,20?;14-,17+,19-,20-/m..0/s1
• InChIKey: NYCLVJJSARJLBN-PRWJYSEKSA-N
• XLogP: 11.86
• TPSA: 227.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.52
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?

The IUPAC name of 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 159918597) is 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.

What is the SMILES notation for 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?

The canonical SMILES for 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-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]2CC3(C[C@@H]12)CN(CCCO)C3.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@@H]1[C@H]2CC[C@@H](N3CCOCC3)[C@H]21.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC3(CCN3C3COC3)C[C@@H]12.

What is the InChIKey of 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?

The InChIKey is NYCLVJJSARJLBN-PRWJYSEKSA-N. The full InChI is InChI=1S/C23H28F3N5O2.C23H30F3N5O.C22H28F3N5O/c1-12(2)31-18(6-17(29-31)13-5-19(21(27)28-9-13)33-23(24,25)26)20-15-7-22(8-16(15)20)3-4-30(22)14-10-32-11-14;1-13(2)31-19(7-18(29-31)14-6-17(23(24,25)26)21(27)28-10-14)20-15-8-22(9-16(15)20)11-30(12-22)4-3-5-32;1-12(2)30-18(20-14-3-4-17(19(14)20)29-5-7-31-8-6-29)10-16(28-30)13-9-15(22(23,24)25)21(26)27-11-13/h5-6,9,12,14-16,20H,3-4,7-8,10-11H2,1-2H3,(H2,27,28);6-7,10,13,15-16,20,32H,3-5,8-9,11-12H2,1-2H3,(H2,27,28);9-12,14,17,19-20H,3-8H2,1-2H3,(H2,26,27)/t15-,16+,20?,22?;15-,16+,20?;14-,17+,19-,20-/m..0/s1.

What are the key properties of 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?

3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 1348.52 g/mol, XLogP of 11.86, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1'R,5'S)-6'-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]spiro[azetidine-3,3'-bicyclo[3.1.0]hexane]-1-yl]propan-1-ol;5-[5-[(1R,2R,5S,6R)-2-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1'R,5'S)-1-(oxetan-3-yl)spiro[azetidine-2,3'-bicyclo[3.1.0]hexane]-6'-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 159918597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).