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

C26H22F4N6O5 — CID 142580860

IUPAC[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c(C)nc3C)ccc2n1
InChIInChI=1S/C26H22F4N6O5/c1-13-18(21-6-7-23-33-22(11-36(23)35-21)34-24(38)12-40-15(3)37)9-19(14(2)32-13)25(39)31-10-16-8-17(4-5-20(16)27)41-26(28,29)30/h4-9,11H,10,12H2,1-3H3,(H,31,39)(H,34,38)
InChIKeyQRERVUJUPAKVCW-UHFFFAOYSA-N
MW574.49 g/mol
LogP3.88
Rot. Bonds8

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

[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate (PubChem CID 142580860) has the molecular formula C26H22F4N6O5 and a molecular weight of 574.49 g/mol. Its IUPAC name is [2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate
PubChem CID142580860
Molecular FormulaC26H22F4N6O5
Molecular Weight574.49 g/mol
Exact Mass574.16
IUPAC Name[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c(C)nc3C)ccc2n1
InChIInChI=1S/C26H22F4N6O5/c1-13-18(21-6-7-23-33-22(11-36(23)35-21)34-24(38)12-40-15(3)37)9-19(14(2)32-13)25(39)31-10-16-8-17(4-5-20(16)27)41-26(28,29)30/h4-9,11H,10,12H2,1-3H3,(H,31,39)(H,34,38)
InChIKeyQRERVUJUPAKVCW-UHFFFAOYSA-N
XLogP3.88
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

US9555022, Example 02.09
CID 54768802
US9555022, Example 02.01
CID 54771711
US10344025, Example 255
CID 118627264
US10774086, Example 24
CID 139465947
ethyl N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]carbamate
CID 68231238
N,N,1,3-tetramethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9893282
N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10697270
US10344025, Example 169
CID 118640559
US10774086, Example 19
CID 134551554
US9555022, Example 02.06
CID 54768801
US9555022, Example 06.01
CID 54768808
US9555022, Example 04.01
CID 54769037

Frequently Asked Questions

What is the IUPAC name of [2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate (CID 142580860) is [2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)c(C)nc3C)ccc2n1.
What is the InChIKey of [2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate?
The InChIKey is QRERVUJUPAKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O5/c1-13-18(21-6-7-23-33-22(11-36(23)35-21)34-24(38)12-40-15(3)37)9-19(14(2)32-13)25(39)31-10-16-8-17(4-5-20(16)27)41-26(28,29)30/h4-9,11H,10,12H2,1-3H3,(H,31,39)(H,34,38).
What are the key properties of [2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate?
[2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate has a molecular weight of 574.49 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-[5-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]-2,6-dimethyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 142580860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).