N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine

C47H47F5N10O2 — CID 170110334

About N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine (PubChem CID 170110334) has the molecular formula C47H47F5N10O2 and a molecular weight of 878.95 g/mol. Its IUPAC name is N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine
• PubChem CID: 170110334
• Molecular Formula: C47H47F5N10O2
• Molecular Weight: 878.95 g/mol
• Exact Mass: 878.38
• IUPAC Name: N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine
• SMILES: Cc1cc([C@@H](C)Nc2nnc(C)c3ncc(N4CC5CC(C4)O5)cc23)cc(C(F)(F)F)c1Cc1nnc(N[C@H](C)c2cccc3c2CCC3(F)F)c2cc(N3CC4CC(C3)O4)cnc12
• InChI: InChI=1S/C47H47F5N10O2/c1-23-10-27(24(2)55-44-37-12-28(17-53-42(37)26(4)57-59-44)61-19-30-14-31(20-61)63-30)11-40(47(50,51)52)36(23)16-41-43-38(13-29(18-54-43)62-21-32-15-33(22-62)64-32)45(60-58-41)56-25(3)34-6-5-7-39-35(34)8-9-46(39,48)49/h5-7,10-13,17-18,24-25,30-33H,8-9,14-16,19-22H2,1-4H3,(H,55,59)(H,56,60)/t24-,25-,30?,31?,32?,33?/m1/s1
• InChIKey: LDMKFQDXRBNISX-QSEVEYRVSA-N
• XLogP: 8.93
• TPSA: 126.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.95
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine?

The IUPAC name of N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine (CID 170110334) is N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine.

What is the SMILES notation for N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine?

The canonical SMILES for N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine is Cc1cc([C@@H](C)Nc2nnc(C)c3ncc(N4CC5CC(C4)O5)cc23)cc(C(F)(F)F)c1Cc1nnc(N[C@H](C)c2cccc3c2CCC3(F)F)c2cc(N3CC4CC(C3)O4)cnc12.

What is the InChIKey of N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine?

The InChIKey is LDMKFQDXRBNISX-QSEVEYRVSA-N. The full InChI is InChI=1S/C47H47F5N10O2/c1-23-10-27(24(2)55-44-37-12-28(17-53-42(37)26(4)57-59-44)61-19-30-14-31(20-61)63-30)11-40(47(50,51)52)36(23)16-41-43-38(13-29(18-54-43)62-21-32-15-33(22-62)64-32)45(60-58-41)56-25(3)34-6-5-7-39-35(34)8-9-46(39,48)49/h5-7,10-13,17-18,24-25,30-33H,8-9,14-16,19-22H2,1-4H3,(H,55,59)(H,56,60)/t24-,25-,30?,31?,32?,33?/m1/s1.

What are the key properties of N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine?

N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine has a molecular weight of 878.95 g/mol, XLogP of 8.93, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-8-[[2-methyl-4-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-6-(trifluoromethyl)phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170110334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).