2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one

C26H17ClFN5O2 — CID 67044577

IUPAC2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccc3nc(Nc4ccccn4)[nH]c3c2)N1c1cccc(Cl)c1F
InChIInChI=1S/C26H17ClFN5O2/c27-18-8-5-9-21(23(18)28)33-24(34)16-6-1-2-7-17(16)26(33,35)15-11-12-19-20(14-15)31-25(30-19)32-22-10-3-4-13-29-22/h1-14,35H,(H2,29,30,31,32)
InChIKeyMUAXWDHYFWDBJL-UHFFFAOYSA-N
MW485.91 g/mol
LogP5.35
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one

2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (PubChem CID 67044577) has the molecular formula C26H17ClFN5O2 and a molecular weight of 485.91 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
PubChem CID67044577
Molecular FormulaC26H17ClFN5O2
Molecular Weight485.91 g/mol
Exact Mass485.11
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccc3nc(Nc4ccccn4)[nH]c3c2)N1c1cccc(Cl)c1F
InChIInChI=1S/C26H17ClFN5O2/c27-18-8-5-9-21(23(18)28)33-24(34)16-6-1-2-7-17(16)26(33,35)15-11-12-19-20(14-15)31-25(30-19)32-22-10-3-4-13-29-22/h1-14,35H,(H2,29,30,31,32)
InChIKeyMUAXWDHYFWDBJL-UHFFFAOYSA-N
XLogP5.35
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.91
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (CID 67044577) is 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is O=C1c2ccccc2C(O)(c2ccc3nc(Nc4ccccn4)[nH]c3c2)N1c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The InChIKey is MUAXWDHYFWDBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN5O2/c27-18-8-5-9-21(23(18)28)33-24(34)16-6-1-2-7-17(16)26(33,35)15-11-12-19-20(14-15)31-25(30-19)32-22-10-3-4-13-29-22/h1-14,35H,(H2,29,30,31,32).
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one has a molecular weight of 485.91 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is sourced from PubChem (CID 67044577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).