1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one

C27H26F3N5O5 — CID 167541040

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(=O)Cc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)cn(CC5COCCO5)c4=O)n(C)c3c2)ccn1
InChIInChI=1S/C27H26F3N5O5/c1-16(36)9-18-11-20(5-6-31-18)40-19-3-4-22-24(12-19)34(2)26(32-22)33-23-10-17(27(28,29)30)13-35(25(23)37)14-21-15-38-7-8-39-21/h3-6,10-13,21H,7-9,14-15H2,1-2H3,(H,32,33)
InChIKeyJIDUWWWUBMTHNE-UHFFFAOYSA-N
MW557.53 g/mol
LogP4.23
Rot. Bonds8

About 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one

1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 167541040) has the molecular formula C27H26F3N5O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one
PubChem CID167541040
Molecular FormulaC27H26F3N5O5
Molecular Weight557.53 g/mol
Exact Mass557.19
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(=O)Cc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)cn(CC5COCCO5)c4=O)n(C)c3c2)ccn1
InChIInChI=1S/C27H26F3N5O5/c1-16(36)9-18-11-20(5-6-31-18)40-19-3-4-22-24(12-19)34(2)26(32-22)33-23-10-17(27(28,29)30)13-35(25(23)37)14-21-15-38-7-8-39-21/h3-6,10-13,21H,7-9,14-15H2,1-2H3,(H,32,33)
InChIKeyJIDUWWWUBMTHNE-UHFFFAOYSA-N
XLogP4.23
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one with MolForge

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Related Compounds

5-cyclopropyl-1-[[(2S)-2-hydroxycyclobutyl]methyl]-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]pyridin-2-one
CID 167558794
1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 167577306
3-[[6-[(2-amino-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]amino]-5-cyclopropyl-1-(oxolan-3-ylmethyl)pyridin-2-one
CID 157042249
1-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 167545220
5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one
CID 167570552
2-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 159255162
1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one
CID 152815154
1-[4-[2-(3,5-dimethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158627942
1-[4-[2-[[5-tert-butyl-1-[(7S)-5-oxaspiro[2.4]heptan-7-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
CID 167599267
1-[4-[2-(2-fluoro-4-methylanilino)-1,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 163563694
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 90819101
1-[4-[1-methyl-2-(3-methyl-4-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158851241

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one (CID 167541040) is 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one is CC(=O)Cc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)cn(CC5COCCO5)c4=O)n(C)c3c2)ccn1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is JIDUWWWUBMTHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O5/c1-16(36)9-18-11-20(5-6-31-18)40-19-3-4-22-24(12-19)34(2)26(32-22)33-23-10-17(27(28,29)30)13-35(25(23)37)14-21-15-38-7-8-39-21/h3-6,10-13,21H,7-9,14-15H2,1-2H3,(H,32,33).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one?
1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 557.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 167541040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).