1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone

C36H33FN4O4 — CID 157079261

IUPAC1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone
SMILESCc1c(CC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1-c1ccnc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)[nH]c12
InChIInChI=1S/C36H33FN4O4/c1-21-25(17-30(42)24-8-9-29-31(18-24)45-20-36(29,2)3)16-26(37)19-28(21)27-10-11-38-34-32(27)39-33(40-34)22-4-6-23(7-5-22)35(43)41-12-14-44-15-13-41/h4-11,16,18-19H,12-15,17,20H2,1-3H3,(H,38,39,40)
InChIKeyADIJSYOOXXSVTJ-UHFFFAOYSA-N
MW604.68 g/mol
LogP6.31
Rot. Bonds6

About 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone

1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone (PubChem CID 157079261) has the molecular formula C36H33FN4O4 and a molecular weight of 604.68 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone
PubChem CID157079261
Molecular FormulaC36H33FN4O4
Molecular Weight604.68 g/mol
Exact Mass604.25
IUPAC Name1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone
SMILESCc1c(CC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1-c1ccnc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)[nH]c12
InChIInChI=1S/C36H33FN4O4/c1-21-25(17-30(42)24-8-9-29-31(18-24)45-20-36(29,2)3)16-26(37)19-28(21)27-10-11-38-34-32(27)39-33(40-34)22-4-6-23(7-5-22)35(43)41-12-14-44-15-13-41/h4-11,16,18-19H,12-15,17,20H2,1-3H3,(H,38,39,40)
InChIKeyADIJSYOOXXSVTJ-UHFFFAOYSA-N
XLogP6.31
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone with MolForge

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Related Compounds

1-[2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one
CID 121249781
[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate
CID 121249755
[4-(6-chloro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-morpholin-4-ylmethanone
CID 25028462
2-(6-methyl-2-pyridinyl)-1-[2-[4-(morpholine-4-carbonyl)phenyl]-4-pyridinyl]ethanone
CID 58585961
[4-[7-[3-(3-methoxypropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 143435161
[2-[3-(diethylaminomethyl)-4-methylphenyl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone;ethane
CID 143458137
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
morpholin-4-yl-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 32686320
[2-[4-(morpholine-4-carbonyl)-2-pyridinyl]-4-pyridinyl]-morpholin-4-ylmethanone
CID 171623322
1-[2-[(4-fluorophenyl)methoxy]-5-(morpholine-4-carbonyl)phenyl]-2-(2-fluoro-3-pyridinyl)ethanone
CID 159065235
(4-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748400

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone?
The IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone (CID 157079261) is 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone.
What is the SMILES notation for 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone?
The canonical SMILES for 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone is Cc1c(CC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1-c1ccnc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)[nH]c12.
What is the InChIKey of 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone?
The InChIKey is ADIJSYOOXXSVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O4/c1-21-25(17-30(42)24-8-9-29-31(18-24)45-20-36(29,2)3)16-26(37)19-28(21)27-10-11-38-34-32(27)39-33(40-34)22-4-6-23(7-5-22)35(43)41-12-14-44-15-13-41/h4-11,16,18-19H,12-15,17,20H2,1-3H3,(H,38,39,40).
What are the key properties of 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone?
1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone has a molecular weight of 604.68 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone is sourced from PubChem (CID 157079261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).