3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine)

C59H66F10N18O6 — CID 160926409

About 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine)

3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine) (PubChem CID 160926409) has the molecular formula C59H66F10N18O6 and a molecular weight of 1313.28 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine).

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine)
• PubChem CID: 160926409
• Molecular Formula: C59H66F10N18O6
• Molecular Weight: 1313.28 g/mol
• Exact Mass: 1312.53
• IUPAC Name: 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine)
• SMILES: CC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1F.CC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1F.Nc1ncc(-c2cc(N3CC4CC(C3)O4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
• InChI: InChI=1S/2C20H23F3N6O2.C19H20F4N6O2/c2*1-10-6-28(8-14(10)21)20-26-15(11-2-16(31-19(22)23)18(24)25-5-11)4-17(27-20)29-7-13-3-12(29)9-30-13;20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-11-4-12(8-29)30-11)27-18(26-13)28-2-1-19(22,23)9-28/h2*2,4-5,10,12-14,19H,3,6-9H2,1H3,(H2,24,25);3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/t2*10?,12-,13-,14?;/m00./s1
• InChIKey: SSRUIBAMYILMIL-LWRQWFDGSA-N
• XLogP: 7.53
• TPSA: 268.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.28
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine)?

The IUPAC name of 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine) (CID 160926409) is 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine).

What is the SMILES notation for 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine)?

The canonical SMILES for 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine) is CC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1F.CC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)CC1F.Nc1ncc(-c2cc(N3CC4CC(C3)O4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F.

What is the InChIKey of 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine)?

The InChIKey is SSRUIBAMYILMIL-LWRQWFDGSA-N. The full InChI is InChI=1S/2C20H23F3N6O2.C19H20F4N6O2/c2*1-10-6-28(8-14(10)21)20-26-15(11-2-16(31-19(22)23)18(24)25-5-11)4-17(27-20)29-7-13-3-12(29)9-30-13;20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-11-4-12(8-29)30-11)27-18(26-13)28-2-1-19(22,23)9-28/h2*2,4-5,10,12-14,19H,3,6-9H2,1H3,(H2,24,25);3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/t2*10?,12-,13-,14?;/m00./s1.

What are the key properties of 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine)?

3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine) has a molecular weight of 1313.28 g/mol, XLogP of 7.53, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]pyridin-2-amine;bis(3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine) is sourced from PubChem (CID 160926409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).