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

C18H13ClN4O — CID 5307369

IUPAC3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1ccccn1
InChIInChI=1S/C18H13ClN4O/c19-12-8-9-15(21-11-12)22-17-13-5-1-2-6-14(13)18(24)23(17)16-7-3-4-10-20-16/h1-11,17H,(H,21,22)
InChIKeyUKEQQUYLXANNTR-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.90
Rot. Bonds3

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

3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one (PubChem CID 5307369) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one
PubChem CID5307369
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1ccccn1
InChIInChI=1S/C18H13ClN4O/c19-12-8-9-15(21-11-12)22-17-13-5-1-2-6-14(13)18(24)23(17)16-7-3-4-10-20-16/h1-11,17H,(H,21,22)
InChIKeyUKEQQUYLXANNTR-UHFFFAOYSA-N
XLogP3.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one (CID 5307369) is 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1ccccn1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one?
The InChIKey is UKEQQUYLXANNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-12-8-9-15(21-11-12)22-17-13-5-1-2-6-14(13)18(24)23(17)16-7-3-4-10-20-16/h1-11,17H,(H,21,22).
What are the key properties of 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one?
3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one has a molecular weight of 336.78 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 5307369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).