1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol

C26H30F3N5O3 — CID 170113512

About 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol (PubChem CID 170113512) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol
• PubChem CID: 170113512
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol
• SMILES: COc1nc2c(C)nnc(N[C@H](C)c3cccc(C(F)(F)C(C)O)c3F)c2cc1N1C2CCC1COC2
• InChI: InChI=1S/C26H30F3N5O3/c1-13(18-6-5-7-20(22(18)27)26(28,29)15(3)35)30-24-19-10-21(34-16-8-9-17(34)12-37-11-16)25(36-4)31-23(19)14(2)32-33-24/h5-7,10,13,15-17,35H,8-9,11-12H2,1-4H3,(H,30,33)/t13-,15?,16?,17?/m1/s1
• InChIKey: AUAKHNJGHJQNRK-OHVXSQEESA-N
• XLogP: 4.49
• TPSA: 92.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol?

The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol (CID 170113512) is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol.

What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol?

The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol is COc1nc2c(C)nnc(N[C@H](C)c3cccc(C(F)(F)C(C)O)c3F)c2cc1N1C2CCC1COC2.

What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol?

The InChIKey is AUAKHNJGHJQNRK-OHVXSQEESA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-13(18-6-5-7-20(22(18)27)26(28,29)15(3)35)30-24-19-10-21(34-16-8-9-17(34)12-37-11-16)25(36-4)31-23(19)14(2)32-33-24/h5-7,10,13,15-17,35H,8-9,11-12H2,1-4H3,(H,30,33)/t13-,15?,16?,17?/m1/s1.

What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol?

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol has a molecular weight of 517.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol is sourced from PubChem (CID 170113512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).