1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one

C26H19ClFN3O — CID 158687488

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one
SMILESCc1cc(C2=NCc3ccc(-c4ccn(Cc5ccc(F)c(Cl)c5)c(=O)c4)cc32)ccn1
InChIInChI=1S/C26H19ClFN3O/c1-16-10-20(6-8-29-16)26-22-12-18(3-4-21(22)14-30-26)19-7-9-31(25(32)13-19)15-17-2-5-24(28)23(27)11-17/h2-13H,14-15H2,1H3
InChIKeyIFXQGIWRJOUHIV-UHFFFAOYSA-N
MW443.91 g/mol
LogP5.41
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one

1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one (PubChem CID 158687488) has the molecular formula C26H19ClFN3O and a molecular weight of 443.91 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one
PubChem CID158687488
Molecular FormulaC26H19ClFN3O
Molecular Weight443.91 g/mol
Exact Mass443.12
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one
SMILESCc1cc(C2=NCc3ccc(-c4ccn(Cc5ccc(F)c(Cl)c5)c(=O)c4)cc32)ccn1
InChIInChI=1S/C26H19ClFN3O/c1-16-10-20(6-8-29-16)26-22-12-18(3-4-21(22)14-30-26)19-7-9-31(25(32)13-19)15-17-2-5-24(28)23(27)11-17/h2-13H,14-15H2,1H3
InChIKeyIFXQGIWRJOUHIV-UHFFFAOYSA-N
XLogP5.41
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.91
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one (CID 158687488) is 1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one is Cc1cc(C2=NCc3ccc(-c4ccn(Cc5ccc(F)c(Cl)c5)c(=O)c4)cc32)ccn1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one?
The InChIKey is IFXQGIWRJOUHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O/c1-16-10-20(6-8-29-16)26-22-12-18(3-4-21(22)14-30-26)19-7-9-31(25(32)13-19)15-17-2-5-24(28)23(27)11-17/h2-13H,14-15H2,1H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one?
1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one has a molecular weight of 443.91 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one is sourced from PubChem (CID 158687488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).