1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one

C22H20ClN3O — CID 161151882

IUPAC1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(Nc2cc(-c3cncc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C22H20ClN3O/c1-14(27)9-15-5-7-18(8-6-15)25-22-11-21(16-10-17(23)13-24-12-16)26-20-4-2-3-19(20)22/h5-8,10-13H,2-4,9H2,1H3,(H,25,26)
InChIKeyUOUCLJBFAYXSMV-UHFFFAOYSA-N
MW377.88 g/mol
LogP5.16
Rot. Bonds5

About 1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one

1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one (PubChem CID 161151882) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is 1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one
PubChem CID161151882
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(Nc2cc(-c3cncc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C22H20ClN3O/c1-14(27)9-15-5-7-18(8-6-15)25-22-11-21(16-10-17(23)13-24-12-16)26-20-4-2-3-19(20)22/h5-8,10-13H,2-4,9H2,1H3,(H,25,26)
InChIKeyUOUCLJBFAYXSMV-UHFFFAOYSA-N
XLogP5.16
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one?
The IUPAC name of 1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one (CID 161151882) is 1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one is CC(=O)Cc1ccc(Nc2cc(-c3cncc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one?
The InChIKey is UOUCLJBFAYXSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O/c1-14(27)9-15-5-7-18(8-6-15)25-22-11-21(16-10-17(23)13-24-12-16)26-20-4-2-3-19(20)22/h5-8,10-13H,2-4,9H2,1H3,(H,25,26).
What are the key properties of 1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one?
1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one has a molecular weight of 377.88 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(5-chloro-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]propan-2-one is sourced from PubChem (CID 161151882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).