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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Related Compounds

3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67044753
2-(diethylamino)ethyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 67161460
3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67044581
(1-methylpiperidin-3-yl)methyl N-[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 67161883
[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[(1-methylpiperidin-4-yl)methyl]carbamate
CID 91408812
methyl N-[6-[2-(2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11718982
[2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate
CID 140521662
[6-[4,7-dichloro-2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67162824
[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-[2-[benzyl(methyl)amino]ethyl]carbamate
CID 90985064
3-(3H-benzimidazol-5-yl)-2-(2-chlorophenyl)-3-hydroxyisoindol-1-one
CID 173114107
[6-[2-(3-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67353576
methyl N-[6-[2-(3-bromo-2,5-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 91597457

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).