2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol

C47H53F5N10O2 — CID 175850034

About 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol

2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol (PubChem CID 175850034) has the molecular formula C47H53F5N10O2 and a molecular weight of 885.00 g/mol. Its IUPAC name is 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol
• PubChem CID: 175850034
• Molecular Formula: C47H53F5N10O2
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.43
• IUPAC Name: 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol
• SMILES: CC(C)c1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3c(C(O)CN4CCC[C@@H](Nc5nnc(-c6ccc(C(F)(F)F)cc6OC(F)F)c6ccncc56)C4)nccc23)c(C(C)C)c1
• InChI: InChI=1S/C47H53F5N10O2/c1-26(2)28-10-12-32(36(20-28)27(3)4)42-35-15-17-54-43(40(35)45(60-58-42)56-30-8-6-18-61(5)23-30)38(63)25-62-19-7-9-31(24-62)55-44-37-22-53-16-14-33(37)41(57-59-44)34-13-11-29(47(50,51)52)21-39(34)64-46(48)49/h10-17,20-22,26-27,30-31,38,46,63H,6-9,18-19,23-25H2,1-5H3,(H,55,59)(H,56,60)/t30-,31-,38?/m1/s1
• InChIKey: LZBGYVMSYARHCE-QHQQHWNBSA-N
• XLogP: 9.68
• TPSA: 137.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.00
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol?

The IUPAC name of 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol (CID 175850034) is 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol.

What is the SMILES notation for 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol?

The canonical SMILES for 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol is CC(C)c1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3c(C(O)CN4CCC[C@@H](Nc5nnc(-c6ccc(C(F)(F)F)cc6OC(F)F)c6ccncc56)C4)nccc23)c(C(C)C)c1.

What is the InChIKey of 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol?

The InChIKey is LZBGYVMSYARHCE-QHQQHWNBSA-N. The full InChI is InChI=1S/C47H53F5N10O2/c1-26(2)28-10-12-32(36(20-28)27(3)4)42-35-15-17-54-43(40(35)45(60-58-42)56-30-8-6-18-61(5)23-30)38(63)25-62-19-7-9-31(24-62)55-44-37-22-53-16-14-33(37)41(57-59-44)34-13-11-29(47(50,51)52)21-39(34)64-46(48)49/h10-17,20-22,26-27,30-31,38,46,63H,6-9,18-19,23-25H2,1-5H3,(H,55,59)(H,56,60)/t30-,31-,38?/m1/s1.

What are the key properties of 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol?

2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol has a molecular weight of 885.00 g/mol, XLogP of 9.68, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]-1-[1-[2,4-di(propan-2-yl)phenyl]-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-5-yl]ethanol is sourced from PubChem (CID 175850034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).