2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C27H23BrClF2N3O3 — CID 163232518

IUPAC2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(CN2C(=O)C(O)(c3cc(F)ccc3F)c3ccccc32)CC1)c1cc(Cl)cnc1Br
InChIInChI=1S/C27H23BrClF2N3O3/c28-24-19(11-16(29)13-32-24)25(35)33-18-8-5-15(6-9-18)14-34-23-4-2-1-3-20(23)27(37,26(34)36)21-12-17(30)7-10-22(21)31/h1-4,7,10-13,15,18,37H,5-6,8-9,14H2,(H,33,35)
InChIKeyGBBBZPPWUUMUEH-UHFFFAOYSA-N
MW590.85 g/mol
LogP5.35
Rot. Bonds5

About 2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 163232518) has the molecular formula C27H23BrClF2N3O3 and a molecular weight of 590.85 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID163232518
Molecular FormulaC27H23BrClF2N3O3
Molecular Weight590.85 g/mol
Exact Mass589.06
IUPAC Name2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(CN2C(=O)C(O)(c3cc(F)ccc3F)c3ccccc32)CC1)c1cc(Cl)cnc1Br
InChIInChI=1S/C27H23BrClF2N3O3/c28-24-19(11-16(29)13-32-24)25(35)33-18-8-5-15(6-9-18)14-34-23-4-2-1-3-20(23)27(37,26(34)36)21-12-17(30)7-10-22(21)31/h1-4,7,10-13,15,18,37H,5-6,8-9,14H2,(H,33,35)
InChIKeyGBBBZPPWUUMUEH-UHFFFAOYSA-N
XLogP5.35
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 163232518) is 2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(CN2C(=O)C(O)(c3cc(F)ccc3F)c3ccccc32)CC1)c1cc(Cl)cnc1Br.
What is the InChIKey of 2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is GBBBZPPWUUMUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClF2N3O3/c28-24-19(11-16(29)13-32-24)25(35)33-18-8-5-15(6-9-18)14-34-23-4-2-1-3-20(23)27(37,26(34)36)21-12-17(30)7-10-22(21)31/h1-4,7,10-13,15,18,37H,5-6,8-9,14H2,(H,33,35).
What are the key properties of 2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 590.85 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[4-[[3-(2,5-difluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 163232518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).