8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine

C22H20F6N4O3 — CID 168985376

About 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine

8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine (PubChem CID 168985376) has the molecular formula C22H20F6N4O3 and a molecular weight of 502.42 g/mol. Its IUPAC name is 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

• Compound Name: 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
• PubChem CID: 168985376
• Molecular Formula: C22H20F6N4O3
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.14
• IUPAC Name: 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
• SMILES: Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(OC(F)(F)F)nc12
• InChI: InChI=1S/C22H20F6N4O3/c1-11(13-4-3-5-14(8-13)21(23,24)25)29-19-16-9-17(34-15-6-7-33-10-15)20(35-22(26,27)28)30-18(16)12(2)31-32-19/h3-5,8-9,11,15H,6-7,10H2,1-2H3,(H,29,32)/t11-,15+/m1/s1
• InChIKey: LKNXNTNCURZAKK-ABAIWWIYSA-N
• XLogP: 5.59
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?

The IUPAC name of 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine (CID 168985376) is 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine.

What is the SMILES notation for 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?

The canonical SMILES for 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(OC(F)(F)F)nc12.

What is the InChIKey of 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?

The InChIKey is LKNXNTNCURZAKK-ABAIWWIYSA-N. The full InChI is InChI=1S/C22H20F6N4O3/c1-11(13-4-3-5-14(8-13)21(23,24)25)29-19-16-9-17(34-15-6-7-33-10-15)20(35-22(26,27)28)30-18(16)12(2)31-32-19/h3-5,8-9,11,15H,6-7,10H2,1-2H3,(H,29,32)/t11-,15+/m1/s1.

What are the key properties of 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?

8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine has a molecular weight of 502.42 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 168985376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).