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

C33H36F2N6O9 — CID 175322284

IUPAC2-[(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
SMILESCCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3C[C@H]5COC[C@H]5C3)CC4)n[nH]c2c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C29H30F2N6O3.C4H6O6/c1-2-15-7-25(38)20(30)8-19(15)16-5-21(31)27-23(6-16)34-35-28(27)29-32-22-3-4-37(11-24(22)33-29)26(39)12-36-9-17-13-40-14-18(17)10-36;5-1(3(7)8)2(6)4(9)10/h5-8,17-18,38H,2-4,9-14H2,1H3,(H,32,33)(H,34,35);1-2,5-6H,(H,7,8)(H,9,10)/t17-,18+;
InChIKeyYVTYNCNEUJQUFE-GNXQHMNLSA-N
MW698.68 g/mol
LogP1.51
Rot. Bonds8

About 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

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 (PubChem CID 175322284) has the molecular formula C33H36F2N6O9 and a molecular weight of 698.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID175322284
Molecular FormulaC33H36F2N6O9
Molecular Weight698.68 g/mol
Exact Mass698.25
IUPAC Name2-[(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
SMILESCCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3C[C@H]5COC[C@H]5C3)CC4)n[nH]c2c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C29H30F2N6O3.C4H6O6/c1-2-15-7-25(38)20(30)8-19(15)16-5-21(31)27-23(6-16)34-35-28(27)29-32-22-3-4-37(11-24(22)33-29)26(39)12-36-9-17-13-40-14-18(17)10-36;5-1(3(7)8)2(6)4(9)10/h5-8,17-18,38H,2-4,9-14H2,1H3,(H,32,33)(H,34,35);1-2,5-6H,(H,7,8)(H,9,10)/t17-,18+;
InChIKeyYVTYNCNEUJQUFE-GNXQHMNLSA-N
XLogP1.51
TPSA225.43 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.68
LogP ≤ 51.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(O)c(F)cc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3C[C@H]5COC[C@H]5C3)CC4)n[nH]c2c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is YVTYNCNEUJQUFE-GNXQHMNLSA-N. The full InChI is InChI=1S/C29H30F2N6O3.C4H6O6/c1-2-15-7-25(38)20(30)8-19(15)16-5-21(31)27-23(6-16)34-35-28(27)29-32-22-3-4-37(11-24(22)33-29)26(39)12-36-9-17-13-40-14-18(17)10-36;5-1(3(7)8)2(6)4(9)10/h5-8,17-18,38H,2-4,9-14H2,1H3,(H,32,33)(H,34,35);1-2,5-6H,(H,7,8)(H,9,10)/t17-,18+;.
What are the key properties of 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?
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 has a molecular weight of 698.68 g/mol, XLogP of 1.51, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175322284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).