5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

C70H92F8N16O4 — CID 157267930

About 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (PubChem CID 157267930) has the molecular formula C70H92F8N16O4 and a molecular weight of 1373.60 g/mol. Its IUPAC name is 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
• PubChem CID: 157267930
• Molecular Formula: C70H92F8N16O4
• Molecular Weight: 1373.60 g/mol
• Exact Mass: 1372.74
• IUPAC Name: 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
• SMILES: CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1[C@H]2CC(N3CCC(F)(F)C3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1[C@H]2CC(N3CCCOCC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1[C@H]2CC(N3CCN4CCCC4C3)C[C@@H]12
• InChI: InChI=1S/C25H34F2N6O.C23H31F2N5O2.C22H27F4N5O/c1-14(2)33-21(11-20(30-33)15-8-22(34-25(26)27)24(28)29-12-15)23-18-9-17(10-19(18)23)32-7-6-31-5-3-4-16(31)13-32;1-13(2)30-19(11-18(28-30)14-8-20(32-23(24)25)22(26)27-12-14)21-16-9-15(10-17(16)21)29-4-3-6-31-7-5-29;1-11(2)31-17(8-16(29-31)12-5-18(32-21(23)24)20(27)28-9-12)19-14-6-13(7-15(14)19)30-4-3-22(25,26)10-30/h8,11-12,14,16-19,23,25H,3-7,9-10,13H2,1-2H3,(H2,28,29);8,11-13,15-17,21,23H,3-7,9-10H2,1-2H3,(H2,26,27);5,8-9,11,13-15,19,21H,3-4,6-7,10H2,1-2H3,(H2,27,28)/t16?,17?,18-,19+,23?;15?,16-,17+,21?;13?,14-,15+,19?
• InChIKey: AYEZGBABIOYYSE-YRZIUTHFSA-N
• XLogP: 12.45
• TPSA: 220.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.60
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?

The IUPAC name of 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (CID 157267930) is 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine.

What is the SMILES notation for 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?

The canonical SMILES for 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1[C@H]2CC(N3CCC(F)(F)C3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1[C@H]2CC(N3CCCOCC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1[C@H]2CC(N3CCN4CCCC4C3)C[C@@H]12.

What is the InChIKey of 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?

The InChIKey is AYEZGBABIOYYSE-YRZIUTHFSA-N. The full InChI is InChI=1S/C25H34F2N6O.C23H31F2N5O2.C22H27F4N5O/c1-14(2)33-21(11-20(30-33)15-8-22(34-25(26)27)24(28)29-12-15)23-18-9-17(10-19(18)23)32-7-6-31-5-3-4-16(31)13-32;1-13(2)30-19(11-18(28-30)14-8-20(32-23(24)25)22(26)27-12-14)21-16-9-15(10-17(16)21)29-4-3-6-31-7-5-29;1-11(2)31-17(8-16(29-31)12-5-18(32-21(23)24)20(27)28-9-12)19-14-6-13(7-15(14)19)30-4-3-22(25,26)10-30/h8,11-12,14,16-19,23,25H,3-7,9-10,13H2,1-2H3,(H2,28,29);8,11-13,15-17,21,23H,3-7,9-10H2,1-2H3,(H2,26,27);5,8-9,11,13-15,19,21H,3-4,6-7,10H2,1-2H3,(H2,27,28)/t16?,17?,18-,19+,23?;15?,16-,17+,21?;13?,14-,15+,19?.

What are the key properties of 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?

5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine has a molecular weight of 1373.60 g/mol, XLogP of 12.45, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1S,5R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[5-[(1S,5R)-3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 157267930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).