1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone

C28H25ClN4O2 — CID 158076130

About 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone

1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone (PubChem CID 158076130) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone
• PubChem CID: 158076130
• Molecular Formula: C28H25ClN4O2
• Molecular Weight: 484.99 g/mol
• Exact Mass: 484.17
• IUPAC Name: 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone
• SMILES: Cc1ccc(C(=O)N2CC(c3ccc(-c4cnn(C)c4)cc3)C2)cc1CC(=O)c1ccncc1Cl
• InChI: InChI=1S/C28H25ClN4O2/c1-18-3-4-21(11-22(18)12-27(34)25-9-10-30-14-26(25)29)28(35)33-16-24(17-33)20-7-5-19(6-8-20)23-13-31-32(2)15-23/h3-11,13-15,24H,12,16-17H2,1-2H3
• InChIKey: FMJWGRWITWVINR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone?

The IUPAC name of 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone (CID 158076130) is 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone.

What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone?

The canonical SMILES for 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone is Cc1ccc(C(=O)N2CC(c3ccc(-c4cnn(C)c4)cc3)C2)cc1CC(=O)c1ccncc1Cl.

What is the InChIKey of 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone?

The InChIKey is FMJWGRWITWVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c1-18-3-4-21(11-22(18)12-27(34)25-9-10-30-14-26(25)29)28(35)33-16-24(17-33)20-7-5-19(6-8-20)23-13-31-32(2)15-23/h3-11,13-15,24H,12,16-17H2,1-2H3.

What are the key properties of 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone?

1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone has a molecular weight of 484.99 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 158076130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).