1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol

C26H30F3N5O2 — CID 170114864

About 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol

1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol (PubChem CID 170114864) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
• PubChem CID: 170114864
• Molecular Formula: C26H30F3N5O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
• SMILES: Cc1nc2c(C)nnc(N[C@H](C)c3cccc(C(F)(F)C(C)O)c3F)c2cc1N1CC2CCC(C1)O2
• InChI: InChI=1S/C26H30F3N5O2/c1-13(19-6-5-7-21(23(19)27)26(28,29)16(4)35)31-25-20-10-22(14(2)30-24(20)15(3)32-33-25)34-11-17-8-9-18(12-34)36-17/h5-7,10,13,16-18,35H,8-9,11-12H2,1-4H3,(H,31,33)/t13-,16?,17?,18?/m1/s1
• InChIKey: IGLRCBBIDBKFSL-PFQBFTEQSA-N
• XLogP: 4.79
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?

The IUPAC name of 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol (CID 170114864) is 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol.

What is the SMILES notation for 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?

The canonical SMILES for 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol is Cc1nc2c(C)nnc(N[C@H](C)c3cccc(C(F)(F)C(C)O)c3F)c2cc1N1CC2CCC(C1)O2.

What is the InChIKey of 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?

The InChIKey is IGLRCBBIDBKFSL-PFQBFTEQSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-13(19-6-5-7-21(23(19)27)26(28,29)16(4)35)31-25-20-10-22(14(2)30-24(20)15(3)32-33-25)34-11-17-8-9-18(12-34)36-17/h5-7,10,13,16-18,35H,8-9,11-12H2,1-4H3,(H,31,33)/t13-,16?,17?,18?/m1/s1.

What are the key properties of 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?

1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol has a molecular weight of 501.55 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 170114864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).