1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one

C23H20ClN3O — CID 157140097

IUPAC1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(-c2cncc(-c3ccnc(C4CC4)c3)c2)c(Cl)c1
InChIInChI=1S/C23H20ClN3O/c24-21-12-19(27-9-1-2-23(27)28)5-6-20(21)18-10-17(13-25-14-18)16-7-8-26-22(11-16)15-3-4-15/h5-8,10-15H,1-4,9H2
InChIKeyHXYXBSOMTWXOSQ-UHFFFAOYSA-N
MW389.89 g/mol
LogP5.47
Rot. Bonds4

About 1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one

1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one (PubChem CID 157140097) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one
PubChem CID157140097
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(-c2cncc(-c3ccnc(C4CC4)c3)c2)c(Cl)c1
InChIInChI=1S/C23H20ClN3O/c24-21-12-19(27-9-1-2-23(27)28)5-6-20(21)18-10-17(13-25-14-18)16-7-8-26-22(11-16)15-3-4-15/h5-8,10-15H,1-4,9H2
InChIKeyHXYXBSOMTWXOSQ-UHFFFAOYSA-N
XLogP5.47
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one (CID 157140097) is 1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(-c2cncc(-c3ccnc(C4CC4)c3)c2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one?
The InChIKey is HXYXBSOMTWXOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c24-21-12-19(27-9-1-2-23(27)28)5-6-20(21)18-10-17(13-25-14-18)16-7-8-26-22(11-16)15-3-4-15/h5-8,10-15H,1-4,9H2.
What are the key properties of 1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one?
1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one has a molecular weight of 389.89 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 157140097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).