5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)

C67H87F9N16O4 — CID 157120991

About 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)

5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine) (PubChem CID 157120991) has the molecular formula C67H87F9N16O4 and a molecular weight of 1351.52 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-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-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)
• PubChem CID: 157120991
• Molecular Formula: C67H87F9N16O4
• Molecular Weight: 1351.52 g/mol
• Exact Mass: 1350.70
• IUPAC Name: 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-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(N3CCN(C)CC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CCOCC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CCOCC3)C[C@@H]12
• InChI: InChI=1S/C23H31F3N6.2C22H28F3N5O2/c1-13(2)32-20(11-19(29-32)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)31-6-4-30(3)5-7-31;2*1-12(2)30-18(20-15-8-14(9-16(15)20)29-3-5-31-6-4-29)10-17(28-30)13-7-19(21(26)27-11-13)32-22(23,24)25/h8,11-13,15-17,21H,4-7,9-10H2,1-3H3,(H2,27,28);2*7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H2,26,27)/t15?,16-,17+,21?;2*14?,15-,16+,20?
• InChIKey: AHYXBVSXECHMAG-KHZWPWNXSA-N
• XLogP: 11.53
• TPSA: 220.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.52
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-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-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine) (CID 157120991) is 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-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-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-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-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-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(N3CCN(C)CC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CCOCC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CCOCC3)C[C@@H]12.

What is the InChIKey of 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine)?

The InChIKey is AHYXBVSXECHMAG-KHZWPWNXSA-N. The full InChI is InChI=1S/C23H31F3N6.2C22H28F3N5O2/c1-13(2)32-20(11-19(29-32)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)31-6-4-30(3)5-7-31;2*1-12(2)30-18(20-15-8-14(9-16(15)20)29-3-5-31-6-4-29)10-17(28-30)13-7-19(21(26)27-11-13)32-22(23,24)25/h8,11-13,15-17,21H,4-7,9-10H2,1-3H3,(H2,27,28);2*7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H2,26,27)/t15?,16-,17+,21?;2*14?,15-,16+,20?.

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

5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine) has a molecular weight of 1351.52 g/mol, XLogP of 11.53, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;bis(5-[5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine) is sourced from PubChem (CID 157120991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).