N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine

C42H43F5N10O2 — CID 170110197

About N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine (PubChem CID 170110197) has the molecular formula C42H43F5N10O2 and a molecular weight of 814.86 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
• PubChem CID: 170110197
• Molecular Formula: C42H43F5N10O2
• Molecular Weight: 814.86 g/mol
• Exact Mass: 814.35
• IUPAC Name: N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
• SMILES: Cc1nnc(N[C@H](C)c2cc(Cc3nnc(N[C@H](C)c4cccc(C(C)(F)F)c4F)c4cc(N5CCOCC5)cnc34)cc(F)c2F)c2cc(N3CCOCC3)cnc12
• InChI: InChI=1S/C42H43F5N10O2/c1-23(29-6-5-7-33(36(29)44)42(4,46)47)50-41-32-20-28(57-10-14-59-15-11-57)22-49-39(32)35(53-55-41)18-26-16-30(37(45)34(43)17-26)24(2)51-40-31-19-27(56-8-12-58-13-9-56)21-48-38(31)25(3)52-54-40/h5-7,16-17,19-24H,8-15,18H2,1-4H3,(H,50,55)(H,51,54)/t23-,24-/m1/s1
• InChIKey: BSBUQLYHPICNGV-DNQXCXABSA-N
• XLogP: 7.81
• TPSA: 126.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.86
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?

The IUPAC name of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine (CID 170110197) is N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine.

What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?

The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine is Cc1nnc(N[C@H](C)c2cc(Cc3nnc(N[C@H](C)c4cccc(C(C)(F)F)c4F)c4cc(N5CCOCC5)cnc34)cc(F)c2F)c2cc(N3CCOCC3)cnc12.

What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?

The InChIKey is BSBUQLYHPICNGV-DNQXCXABSA-N. The full InChI is InChI=1S/C42H43F5N10O2/c1-23(29-6-5-7-33(36(29)44)42(4,46)47)50-41-32-20-28(57-10-14-59-15-11-57)22-49-39(32)35(53-55-41)18-26-16-30(37(45)34(43)17-26)24(2)51-40-31-19-27(56-8-12-58-13-9-56)21-48-38(31)25(3)52-54-40/h5-7,16-17,19-24H,8-15,18H2,1-4H3,(H,50,55)(H,51,54)/t23-,24-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?

N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine has a molecular weight of 814.86 g/mol, XLogP of 7.81, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-8-[[3,4-difluoro-5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170110197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).