[6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C61H57F9N10O5 — CID 146347061

IUPAC[6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(Oc2ccc3c(C(=O)N4CCC(c5ccccc5C(F)(F)F)CC4)onc3c2)N2CCC(c3ccc(C4CN(c5ccc6nc(C(=O)N7CCC(c8ccccc8C(F)(F)F)CC7)cn6n5)CCO4)cc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C61H57F9N10O5/c1-36-10-15-49(73-72-36)58(84-41-12-14-45-50(33-41)75-85-55(45)57(82)77-26-20-38(21-27-77)43-7-3-5-9-47(43)60(65,66)67)78-28-22-39(23-29-78)44-13-11-40(32-48(44)61(68,69)70)52-35-79(30-31-83-52)54-17-16-53-71-51(34-80(53)74-54)56(81)76-24-18-37(19-25-76)42-6-2-4-8-46(42)59(62,63)64/h2-17,32-34,37-39,52,58H,18-31,35H2,1H3
InChIKeyUJNYEWHXSRREQA-UHFFFAOYSA-N
MW1181.17 g/mol
LogP12.60
Rot. Bonds11

About [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

[6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 146347061) has the molecular formula C61H57F9N10O5 and a molecular weight of 1181.17 g/mol. Its IUPAC name is [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID146347061
Molecular FormulaC61H57F9N10O5
Molecular Weight1181.17 g/mol
Exact Mass1180.44
IUPAC Name[6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(Oc2ccc3c(C(=O)N4CCC(c5ccccc5C(F)(F)F)CC4)onc3c2)N2CCC(c3ccc(C4CN(c5ccc6nc(C(=O)N7CCC(c8ccccc8C(F)(F)F)CC7)cn6n5)CCO4)cc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C61H57F9N10O5/c1-36-10-15-49(73-72-36)58(84-41-12-14-45-50(33-41)75-85-55(45)57(82)77-26-20-38(21-27-77)43-7-3-5-9-47(43)60(65,66)67)78-28-22-39(23-29-78)44-13-11-40(32-48(44)61(68,69)70)52-35-79(30-31-83-52)54-17-16-53-71-51(34-80(53)74-54)56(81)76-24-18-37(19-25-76)42-6-2-4-8-46(42)59(62,63)64/h2-17,32-34,37-39,52,58H,18-31,35H2,1H3
InChIKeyUJNYEWHXSRREQA-UHFFFAOYSA-N
XLogP12.60
TPSA147.56 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.17
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 146347061) is [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is Cc1ccc(C(Oc2ccc3c(C(=O)N4CCC(c5ccccc5C(F)(F)F)CC4)onc3c2)N2CCC(c3ccc(C4CN(c5ccc6nc(C(=O)N7CCC(c8ccccc8C(F)(F)F)CC7)cn6n5)CCO4)cc3C(F)(F)F)CC2)nn1.
What is the InChIKey of [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is UJNYEWHXSRREQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57F9N10O5/c1-36-10-15-49(73-72-36)58(84-41-12-14-45-50(33-41)75-85-55(45)57(82)77-26-20-38(21-27-77)43-7-3-5-9-47(43)60(65,66)67)78-28-22-39(23-29-78)44-13-11-40(32-48(44)61(68,69)70)52-35-79(30-31-83-52)54-17-16-53-71-51(34-80(53)74-54)56(81)76-24-18-37(19-25-76)42-6-2-4-8-46(42)59(62,63)64/h2-17,32-34,37-39,52,58H,18-31,35H2,1H3.
What are the key properties of [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
[6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 1181.17 g/mol, XLogP of 12.60, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[4-[1-[(6-methylpyridazin-3-yl)-[[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2,1-benzoxazol-6-yl]oxy]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]morpholin-4-yl]imidazo[1,2-b]pyridazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 146347061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).