1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one

C23H19ClN4O — CID 160842054

IUPAC1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one
SMILESO=C(Cc1ccc(Cl)nc1)Cc1cccc(Cc2nccc(-c3ccc[nH]3)n2)c1
InChIInChI=1S/C23H19ClN4O/c24-22-7-6-18(15-27-22)13-19(29)12-16-3-1-4-17(11-16)14-23-26-10-8-21(28-23)20-5-2-9-25-20/h1-11,15,25H,12-14H2
InChIKeyAUVBPBBWEHKZHA-UHFFFAOYSA-N
MW402.89 g/mol
LogP4.47
Rot. Bonds7

About 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one

1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one (PubChem CID 160842054) has the molecular formula C23H19ClN4O and a molecular weight of 402.89 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one
PubChem CID160842054
Molecular FormulaC23H19ClN4O
Molecular Weight402.89 g/mol
Exact Mass402.12
IUPAC Name1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one
SMILESO=C(Cc1ccc(Cl)nc1)Cc1cccc(Cc2nccc(-c3ccc[nH]3)n2)c1
InChIInChI=1S/C23H19ClN4O/c24-22-7-6-18(15-27-22)13-19(29)12-16-3-1-4-17(11-16)14-23-26-10-8-21(28-23)20-5-2-9-25-20/h1-11,15,25H,12-14H2
InChIKeyAUVBPBBWEHKZHA-UHFFFAOYSA-N
XLogP4.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one (CID 160842054) is 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one is O=C(Cc1ccc(Cl)nc1)Cc1cccc(Cc2nccc(-c3ccc[nH]3)n2)c1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one?
The InChIKey is AUVBPBBWEHKZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O/c24-22-7-6-18(15-27-22)13-19(29)12-16-3-1-4-17(11-16)14-23-26-10-8-21(28-23)20-5-2-9-25-20/h1-11,15,25H,12-14H2.
What are the key properties of 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one?
1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one has a molecular weight of 402.89 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 160842054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).