1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

C27H26ClF3N6O3 — CID 167596490

IUPAC1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(Oc2cnc3nc(Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)n(C)c3c2Cl)ccn1
InChIInChI=1S/C27H26ClF3N6O3/c1-16(38)11-19-12-20(5-6-32-19)40-22-14-33-25-24(23(22)28)36(2)26(35-25)34-18-4-3-17(21(13-18)27(29,30)31)15-37-7-9-39-10-8-37/h3-6,12-14H,7-11,15H2,1-2H3,(H,33,34,35)
InChIKeyYVIBFEXXAIOQAB-UHFFFAOYSA-N
MW574.99 g/mol
LogP5.54
Rot. Bonds8

About 1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 167596490) has the molecular formula C27H26ClF3N6O3 and a molecular weight of 574.99 g/mol. Its IUPAC name is 1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
PubChem CID167596490
Molecular FormulaC27H26ClF3N6O3
Molecular Weight574.99 g/mol
Exact Mass574.17
IUPAC Name1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(Oc2cnc3nc(Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)n(C)c3c2Cl)ccn1
InChIInChI=1S/C27H26ClF3N6O3/c1-16(38)11-19-12-20(5-6-32-19)40-22-14-33-25-24(23(22)28)36(2)26(35-25)34-18-4-3-17(21(13-18)27(29,30)31)15-37-7-9-39-10-8-37/h3-6,12-14H,7-11,15H2,1-2H3,(H,33,34,35)
InChIKeyYVIBFEXXAIOQAB-UHFFFAOYSA-N
XLogP5.54
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[7-chloro-2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
CID 170122225
N-[4-[7-chloro-1-methyl-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
CID 157042246
1-[4-(2-bromo-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]propan-2-one;1-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one;5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-amine
CID 167583037
6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
CID 174018772
7-chloro-N-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine
CID 164559559
6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
CID 174018718
1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
CID 167651326
N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 165042495
N-[4-[7-chloro-2-[[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
CID 157042284
N-[4-[2-[[2-hydroxy-1-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
CID 167272640
1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
CID 167687396
N-[4-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-2-hydroxyacetamide
CID 168774439

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (CID 167596490) is 1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(Oc2cnc3nc(Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)n(C)c3c2Cl)ccn1.
What is the InChIKey of 1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?
The InChIKey is YVIBFEXXAIOQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3/c1-16(38)11-19-12-20(5-6-32-19)40-22-14-33-25-24(23(22)28)36(2)26(35-25)34-18-4-3-17(21(13-18)27(29,30)31)15-37-7-9-39-10-8-37/h3-6,12-14H,7-11,15H2,1-2H3,(H,33,34,35).
What are the key properties of 1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?
1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 574.99 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-1-methyl-2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 167596490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).