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

C25H16ClFN6O2 — CID 67045405

IUPAC2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccc3nc(Nc4cnccn4)[nH]c3c2)N1c1cccc(Cl)c1F
InChIInChI=1S/C25H16ClFN6O2/c26-17-6-3-7-20(22(17)27)33-23(34)15-4-1-2-5-16(15)25(33,35)14-8-9-18-19(12-14)31-24(30-18)32-21-13-28-10-11-29-21/h1-13,35H,(H2,29,30,31,32)
InChIKeySMJZXUBTAZPGGB-UHFFFAOYSA-N
MW486.89 g/mol
LogP4.74
Rot. Bonds4

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

2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (PubChem CID 67045405) has the molecular formula C25H16ClFN6O2 and a molecular weight of 486.89 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
PubChem CID67045405
Molecular FormulaC25H16ClFN6O2
Molecular Weight486.89 g/mol
Exact Mass486.10
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccc3nc(Nc4cnccn4)[nH]c3c2)N1c1cccc(Cl)c1F
InChIInChI=1S/C25H16ClFN6O2/c26-17-6-3-7-20(22(17)27)33-23(34)15-4-1-2-5-16(15)25(33,35)14-8-9-18-19(12-14)31-24(30-18)32-21-13-28-10-11-29-21/h1-13,35H,(H2,29,30,31,32)
InChIKeySMJZXUBTAZPGGB-UHFFFAOYSA-N
XLogP4.74
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.89
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (CID 67045405) is 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is O=C1c2ccccc2C(O)(c2ccc3nc(Nc4cnccn4)[nH]c3c2)N1c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The InChIKey is SMJZXUBTAZPGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN6O2/c26-17-6-3-7-20(22(17)27)33-23(34)15-4-1-2-5-16(15)25(33,35)14-8-9-18-19(12-14)31-24(30-18)32-21-13-28-10-11-29-21/h1-13,35H,(H2,29,30,31,32).
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one has a molecular weight of 486.89 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is sourced from PubChem (CID 67045405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).