(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

C33H38F2N6O9 — CID 175709030

IUPAC(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
SMILESCCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN(C)C3CCOCC3)CC4)n[nH]c2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C29H32F2N6O3.C4H6O6/c1-3-16-12-25(38)20(30)13-19(16)17-10-21(31)27-23(11-17)34-35-28(27)29-32-22-4-7-37(14-24(22)33-29)26(39)15-36(2)18-5-8-40-9-6-18;5-1(3(7)8)2(6)4(9)10/h10-13,18,38H,3-9,14-15H2,1-2H3,(H,32,33)(H,34,35);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyLIGMJKJQLURJKC-LREBCSMRSA-N
MW700.70 g/mol
LogP2.04
Rot. Bonds9

About (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

(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 (PubChem CID 175709030) has the molecular formula C33H38F2N6O9 and a molecular weight of 700.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175709030
Molecular FormulaC33H38F2N6O9
Molecular Weight700.70 g/mol
Exact Mass700.27
IUPAC Name(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
SMILESCCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN(C)C3CCOCC3)CC4)n[nH]c2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C29H32F2N6O3.C4H6O6/c1-3-16-12-25(38)20(30)13-19(16)17-10-21(31)27-23(11-17)34-35-28(27)29-32-22-4-7-37(14-24(22)33-29)26(39)15-36(2)18-5-8-40-9-6-18;5-1(3(7)8)2(6)4(9)10/h10-13,18,38H,3-9,14-15H2,1-2H3,(H,32,33)(H,34,35);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyLIGMJKJQLURJKC-LREBCSMRSA-N
XLogP2.04
TPSA225.43 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.70
LogP ≤ 52.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN(C)C3CCOCC3)CC4)n[nH]c2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is LIGMJKJQLURJKC-LREBCSMRSA-N. The full InChI is InChI=1S/C29H32F2N6O3.C4H6O6/c1-3-16-12-25(38)20(30)13-19(16)17-10-21(31)27-23(11-17)34-35-28(27)29-32-22-4-7-37(14-24(22)33-29)26(39)15-36(2)18-5-8-40-9-6-18;5-1(3(7)8)2(6)4(9)10/h10-13,18,38H,3-9,14-15H2,1-2H3,(H,32,33)(H,34,35);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (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?
(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 has a molecular weight of 700.70 g/mol, XLogP of 2.04, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175709030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).