methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol

C46H36F8N8O3 — CID 158996248

IUPACmethane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
SMILESC.C.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ncccc12)C(F)(F)F.On1cccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cnc1-2
InChIInChI=1S/C22H14F4N4O2.C22H14F4N4O.2CH4/c23-15-4-6-16(7-5-15)30-19-8-3-14(10-13(19)11-28-30)21(31,22(24,25)26)18-12-27-20-17(18)2-1-9-29(20)32;23-15-4-6-16(7-5-15)30-19-8-3-14(10-13(19)11-29-30)21(31,22(24,25)26)18-12-28-20-17(18)2-1-9-27-20;;/h1-12,31-32H;1-12,31H,(H,27,28);2*1H4
InChIKeyNDLAMROZWDSNKM-UHFFFAOYSA-N
MW900.83 g/mol
LogP10.61
Rot. Bonds6

About methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol

methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol (PubChem CID 158996248) has the molecular formula C46H36F8N8O3 and a molecular weight of 900.83 g/mol. Its IUPAC name is methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol.

Molecular Properties

Compound Namemethane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
PubChem CID158996248
Molecular FormulaC46H36F8N8O3
Molecular Weight900.83 g/mol
Exact Mass900.28
IUPAC Namemethane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
SMILESC.C.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ncccc12)C(F)(F)F.On1cccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cnc1-2
InChIInChI=1S/C22H14F4N4O2.C22H14F4N4O.2CH4/c23-15-4-6-16(7-5-15)30-19-8-3-14(10-13(19)11-28-30)21(31,22(24,25)26)18-12-27-20-17(18)2-1-9-29(20)32;23-15-4-6-16(7-5-15)30-19-8-3-14(10-13(19)11-29-30)21(31,22(24,25)26)18-12-28-20-17(18)2-1-9-27-20;;/h1-12,31-32H;1-12,31H,(H,27,28);2*1H4
InChIKeyNDLAMROZWDSNKM-UHFFFAOYSA-N
XLogP10.61
TPSA142.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.83
LogP ≤ 510.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol with MolForge

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Related Compounds

US10071079, Example 100
CID 132271994
US10071079, Example 490
CID 132272355
US10071079, Example 491
CID 132272356
US10071079, Example 495
CID 132272359
US10071079, Example 494
CID 132272360
US10071079, Example 497
CID 132272362
US10071079, Example 511
CID 132272376
US10071079, Example 516
CID 132272380
US10071079, Example 212
CID 136214164
2-[3-[2,2,2-Trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile
CID 24958725
2,2,2-trifluoro-1-[1-(4-methylphenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
CID 24959090
3-{2,2,2-Trifluoro-1-[1-(4-fluorophenyl)-1H-indazol-5-yl]-1-hydroxyethyl}pyrrolo[2,3-b]pyridine-1-sulfonic acid dimethylamide
CID 24959094

Frequently Asked Questions

What is the IUPAC name of methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
The IUPAC name of methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol (CID 158996248) is methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol.
What is the SMILES notation for methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
The canonical SMILES for methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol is C.C.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ncccc12)C(F)(F)F.On1cccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cnc1-2.
What is the InChIKey of methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
The InChIKey is NDLAMROZWDSNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O2.C22H14F4N4O.2CH4/c23-15-4-6-16(7-5-15)30-19-8-3-14(10-13(19)11-28-30)21(31,22(24,25)26)18-12-27-20-17(18)2-1-9-29(20)32;23-15-4-6-16(7-5-15)30-19-8-3-14(10-13(19)11-29-30)21(31,22(24,25)26)18-12-28-20-17(18)2-1-9-27-20;;/h1-12,31-32H;1-12,31H,(H,27,28);2*1H4.
What are the key properties of methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol has a molecular weight of 900.83 g/mol, XLogP of 10.61, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol is sourced from PubChem (CID 158996248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).