(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

C33H38F2N6O8 — CID 163322131

IUPAC(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
SMILESCC(=O)[C@H](O)[C@@H](O)C(=O)O.CCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3CCO[C@@H](C)C3)CC4)n[nH]c2c1
InChIInChI=1S/C28H30F2N6O3.C5H8O5/c1-3-16-10-24(37)19(29)11-18(16)17-8-20(30)26-22(9-17)33-34-27(26)28-31-21-4-5-36(13-23(21)32-28)25(38)14-35-6-7-39-15(2)12-35;1-2(6)3(7)4(8)5(9)10/h8-11,15,37H,3-7,12-14H2,1-2H3,(H,31,32)(H,33,34);3-4,7-8H,1H3,(H,9,10)/t15-;3-,4+/m00/s1
InChIKeyXAXNZIOYLCPZFQ-REIMTZFJSA-N
MW684.70 g/mol
LogP2.15
Rot. Bonds8

About (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

(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 (PubChem CID 163322131) has the molecular formula C33H38F2N6O8 and a molecular weight of 684.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163322131
Molecular FormulaC33H38F2N6O8
Molecular Weight684.70 g/mol
Exact Mass684.27
IUPAC Name(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
SMILESCC(=O)[C@H](O)[C@@H](O)C(=O)O.CCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3CCO[C@@H](C)C3)CC4)n[nH]c2c1
InChIInChI=1S/C28H30F2N6O3.C5H8O5/c1-3-16-10-24(37)19(29)11-18(16)17-8-20(30)26-22(9-17)33-34-27(26)28-31-21-4-5-36(13-23(21)32-28)25(38)14-35-6-7-39-15(2)12-35;1-2(6)3(7)4(8)5(9)10/h8-11,15,37H,3-7,12-14H2,1-2H3,(H,31,32)(H,33,34);3-4,7-8H,1H3,(H,9,10)/t15-;3-,4+/m00/s1
InChIKeyXAXNZIOYLCPZFQ-REIMTZFJSA-N
XLogP2.15
TPSA205.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@H](O)[C@@H](O)C(=O)O.CCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3CCO[C@@H](C)C3)CC4)n[nH]c2c1.
What is the InChIKey of (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?
The InChIKey is XAXNZIOYLCPZFQ-REIMTZFJSA-N. The full InChI is InChI=1S/C28H30F2N6O3.C5H8O5/c1-3-16-10-24(37)19(29)11-18(16)17-8-20(30)26-22(9-17)33-34-27(26)28-31-21-4-5-36(13-23(21)32-28)25(38)14-35-6-7-39-15(2)12-35;1-2(6)3(7)4(8)5(9)10/h8-11,15,37H,3-7,12-14H2,1-2H3,(H,31,32)(H,33,34);3-4,7-8H,1H3,(H,9,10)/t15-;3-,4+/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 684.70 g/mol, XLogP of 2.15, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163322131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).