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

C72H57F12N18O13P — CID 155074336

IUPACtris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] phosphate
SMILESCc1nc(C)c(-c2ccc3nc(NC(=O)COP(=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/h7-24,28-30H,25-27,31-33H2,1-6H3,(H,85,106)(H,86,107)(H,87,108)(H,94,103)(H,95,104)(H,96,105)
InChIKeyAWUHUECBZWPZKL-UHFFFAOYSA-N
MW1641.31 g/mol
LogP12.13
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-oxoethyl] phosphate

tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] phosphate (PubChem CID 155074336) has the molecular formula C72H57F12N18O13P and a molecular weight of 1641.31 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-oxoethyl] phosphate.

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-oxoethyl] phosphate
PubChem CID155074336
Molecular FormulaC72H57F12N18O13P
Molecular Weight1641.31 g/mol
Exact Mass1640.39
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-oxoethyl] phosphate
SMILESCc1nc(C)c(-c2ccc3nc(NC(=O)COP(=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/h7-24,28-30H,25-27,31-33H2,1-6H3,(H,85,106)(H,86,107)(H,87,108)(H,94,103)(H,95,104)(H,96,105)
InChIKeyAWUHUECBZWPZKL-UHFFFAOYSA-N
XLogP12.13
TPSA376.29 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001641.31
LogP ≤ 512.13
H-Bond Donors ≤ 56
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-oxoethyl] phosphate with MolForge

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Related Compounds

[2-[[6-[5-[[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-hydroxymethyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] dihydrogen phosphate
CID 166931439
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide
CID 166931537
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
CID 155074269
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide
CID 155089158
N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide
CID 155074380
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-3-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxybenzamide
CID 142580852
2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide
CID 166931521
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2,6-dimethylpyridine-3-carboxamide
CID 155074140
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-6-chloro-2-fluoro-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]benzamide
CID 166931435
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-ethyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 142580862
5-[2-[(2-cyano-2-methylpropanoyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide
CID 154697468
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,4-difluoro-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide
CID 166931514

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-oxoethyl] phosphate?
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-oxoethyl] phosphate (CID 155074336) 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-oxoethyl] phosphate.
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-oxoethyl] phosphate?
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-oxoethyl] phosphate is Cc1nc(C)c(-c2ccc3nc(NC(=O)COP(=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-oxoethyl] phosphate?
The InChIKey is AWUHUECBZWPZKL-UHFFFAOYSA-N. 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/h7-24,28-30H,25-27,31-33H2,1-6H3,(H,85,106)(H,86,107)(H,87,108)(H,94,103)(H,95,104)(H,96,105).
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-oxoethyl] phosphate?
tris[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] phosphate has a molecular weight of 1641.31 g/mol, XLogP of 12.13, 27 rotatable bonds, 6 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-oxoethyl] phosphate is sourced from PubChem (CID 155074336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).