tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium

C72H58F12N18O13P+ — CID 155773878

IUPACtris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium
SMILESCc1nc(C)c(-c2ccc3nc(NC(=O)CO[P+](O)(OCC(=O)Nc4cn5nc(-c6cc(C(=O)NCc7cc(OC(F)(F)F)ccc7F)c(C)nc6C)ccc5n4)OCC(=O)Nc4cn5nc(-c6cc(C(=O)NCc7cc(OC(F)(F)F)ccc7F)c(C)nc6C)ccc5n4)cn3n2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C72H57F12N18O13P/c1-34-46(22-49(37(4)88-34)67(106)85-25-40-19-43(7-10-52(40)73)113-70(76,77)78)55-13-16-61-91-58(28-100(61)97-55)94-64(103)31-110-116(109,111-32-65(104)95-59-29-101-62(92-59)17-14-56(98-101)47-23-50(38(5)89-35(47)2)68(107)86-26-41-20-44(8-11-53(41)74)114-71(79,80)81)112-33-66(105)96-60-30-102-63(93-60)18-15-57(99-102)48-24-51(39(6)90-36(48)3)69(108)87-27-42-21-45(9-12-54(42)75)115-72(82,83)84/h7-24,28-30,109H,25-27,31-33H2,1-6H3,(H5-,85,86,87,94,95,96,103,104,105,106,107,108)/p+1
InChIKeyAQRUVWSRDGNEFD-UHFFFAOYSA-O
MW1642.32 g/mol
LogP11.69
Rot. Bonds27

About tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium

tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium (PubChem CID 155773878) has the molecular formula C72H58F12N18O13P+ and a molecular weight of 1642.32 g/mol. Its IUPAC name is tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium.

Molecular Properties

Compound Nametris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium
PubChem CID155773878
Molecular FormulaC72H58F12N18O13P+
Molecular Weight1642.32 g/mol
Exact Mass1641.40
IUPAC Nametris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium
SMILESCc1nc(C)c(-c2ccc3nc(NC(=O)CO[P+](O)(OCC(=O)Nc4cn5nc(-c6cc(C(=O)NCc7cc(OC(F)(F)F)ccc7F)c(C)nc6C)ccc5n4)OCC(=O)Nc4cn5nc(-c6cc(C(=O)NCc7cc(OC(F)(F)F)ccc7F)c(C)nc6C)ccc5n4)cn3n2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C72H57F12N18O13P/c1-34-46(22-49(37(4)88-34)67(106)85-25-40-19-43(7-10-52(40)73)113-70(76,77)78)55-13-16-61-91-58(28-100(61)97-55)94-64(103)31-110-116(109,111-32-65(104)95-59-29-101-62(92-59)17-14-56(98-101)47-23-50(38(5)89-35(47)2)68(107)86-26-41-20-44(8-11-53(41)74)114-71(79,80)81)112-33-66(105)96-60-30-102-63(93-60)18-15-57(99-102)48-24-51(39(6)90-36(48)3)69(108)87-27-42-21-45(9-12-54(42)75)115-72(82,83)84/h7-24,28-30,109H,25-27,31-33H2,1-6H3,(H5-,85,86,87,94,95,96,103,104,105,106,107,108)/p+1
InChIKeyAQRUVWSRDGNEFD-UHFFFAOYSA-O
XLogP11.69
TPSA379.45 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001642.32
LogP ≤ 511.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium with MolForge

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Related Compounds

US11440913, Example 6
CID 142580848
US11440913, Example 327
CID 142580860
US11440913, Example 37
CID 142580866
US11440913, Example 35
CID 142580925
US11440913, Example 326
CID 142580972
US11440913, Example 18
CID 142581005
US11440913, Example 1
CID 142581018
US11440913, Example 208
CID 142581037
US11440913, Example 33
CID 150033295
US11440913, Example 27
CID 154697461
US11440913, Example 199
CID 154697465
US11440913, Example 36
CID 154697474

Frequently Asked Questions

What is the IUPAC name of tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium?
The IUPAC name of tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium (CID 155773878) is tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium.
What is the SMILES notation for tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium?
The canonical SMILES for tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium is Cc1nc(C)c(-c2ccc3nc(NC(=O)CO[P+](O)(OCC(=O)Nc4cn5nc(-c6cc(C(=O)NCc7cc(OC(F)(F)F)ccc7F)c(C)nc6C)ccc5n4)OCC(=O)Nc4cn5nc(-c6cc(C(=O)NCc7cc(OC(F)(F)F)ccc7F)c(C)nc6C)ccc5n4)cn3n2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium?
The InChIKey is AQRUVWSRDGNEFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H57F12N18O13P/c1-34-46(22-49(37(4)88-34)67(106)85-25-40-19-43(7-10-52(40)73)113-70(76,77)78)55-13-16-61-91-58(28-100(61)97-55)94-64(103)31-110-116(109,111-32-65(104)95-59-29-101-62(92-59)17-14-56(98-101)47-23-50(38(5)89-35(47)2)68(107)86-26-41-20-44(8-11-53(41)74)114-71(79,80)81)112-33-66(105)96-60-30-102-63(93-60)18-15-57(99-102)48-24-51(39(6)90-36(48)3)69(108)87-27-42-21-45(9-12-54(42)75)115-72(82,83)84/h7-24,28-30,109H,25-27,31-33H2,1-6H3,(H5-,85,86,87,94,95,96,103,104,105,106,107,108)/p+1.
What are the key properties of tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium?
tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium has a molecular weight of 1642.32 g/mol, XLogP of 11.69, 27 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethoxy]-hydroxyphosphanium is sourced from PubChem (CID 155773878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).