2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone

C32H36F2N6O9 — CID 175322317

IUPAC2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone
SMILESCCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3CCCOCC3)CC4)n[nH]c2c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C28H30F2N6O3.C4H6O6/c1-2-16-12-24(37)19(29)13-18(16)17-10-20(30)26-22(11-17)33-34-27(26)28-31-21-4-6-36(14-23(21)32-28)25(38)15-35-5-3-8-39-9-7-35;5-1(3(7)8)2(6)4(9)10/h10-13,37H,2-9,14-15H2,1H3,(H,31,32)(H,33,34);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyQZOZFGHVJBBGGU-UHFFFAOYSA-N
MW686.67 g/mol
LogP1.65
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone

2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone (PubChem CID 175322317) has the molecular formula C32H36F2N6O9 and a molecular weight of 686.67 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone
PubChem CID175322317
Molecular FormulaC32H36F2N6O9
Molecular Weight686.67 g/mol
Exact Mass686.25
IUPAC Name2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone
SMILESCCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3CCCOCC3)CC4)n[nH]c2c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C28H30F2N6O3.C4H6O6/c1-2-16-12-24(37)19(29)13-18(16)17-10-20(30)26-22(11-17)33-34-27(26)28-31-21-4-6-36(14-23(21)32-28)25(38)15-35-5-3-8-39-9-7-35;5-1(3(7)8)2(6)4(9)10/h10-13,37H,2-9,14-15H2,1H3,(H,31,32)(H,33,34);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyQZOZFGHVJBBGGU-UHFFFAOYSA-N
XLogP1.65
TPSA225.43 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.67
LogP ≤ 51.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone with MolForge

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Related Compounds

2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethanone
CID 175087740
2-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone;2,3-dihydroxybutanedioic acid
CID 175322284
2-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 175796890
2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-oxa-2-azaspiro[3.4]octan-2-yl)ethanone
CID 175090149
(2R,3R)-2,3-dihydroxy-4-oxopentanoic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 163322131
(2R,3R)-2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[methyl(oxan-4-yl)amino]ethanone
CID 175709030
1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone
CID 175322291
4-[3-[5-(2-aminoethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
CID 137226788
1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 164905145
[2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane
CID 159524506
5-ethyl-2-fluoro-4-[3-[5-[2-(2,2,3,3-tetramethylazetidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
CID 137243682
[(1S,5R)-2-azabicyclo[3.1.0]hexan-1-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 146563090

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone (CID 175322317) is 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone is CCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3CCCOCC3)CC4)n[nH]c2c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone?
The InChIKey is QZOZFGHVJBBGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3.C4H6O6/c1-2-16-12-24(37)19(29)13-18(16)17-10-20(30)26-22(11-17)33-34-27(26)28-31-21-4-6-36(14-23(21)32-28)25(38)15-35-5-3-8-39-9-7-35;5-1(3(7)8)2(6)4(9)10/h10-13,37H,2-9,14-15H2,1H3,(H,31,32)(H,33,34);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone?
2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone has a molecular weight of 686.67 g/mol, XLogP of 1.65, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 175322317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).