6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one

C32H28ClN5O4S — CID 118959682

About 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one

6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one (PubChem CID 118959682) has the molecular formula C32H28ClN5O4S and a molecular weight of 614.13 g/mol. Its IUPAC name is 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one
• PubChem CID: 118959682
• Molecular Formula: C32H28ClN5O4S
• Molecular Weight: 614.13 g/mol
• Exact Mass: 613.16
• IUPAC Name: 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one
• SMILES: CC(C)(C)C(=O)n1nc(-c2cc(C(=O)c3cccnc3)cc(=O)n2CC(=O)c2ccccc2)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C32H28ClN5O4S/c1-32(2,3)31(42)38-28(35-18-23-11-12-27(33)43-23)16-24(36-38)25-14-22(30(41)21-10-7-13-34-17-21)15-29(40)37(25)19-26(39)20-8-5-4-6-9-20/h4-17,35H,18-19H2,1-3H3
• InChIKey: QEBOVUCFTNUMPB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 115.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.13
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one?

The IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one (CID 118959682) is 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one.

What is the SMILES notation for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one?

The canonical SMILES for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2cc(C(=O)c3cccnc3)cc(=O)n2CC(=O)c2ccccc2)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one?

The InChIKey is QEBOVUCFTNUMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5O4S/c1-32(2,3)31(42)38-28(35-18-23-11-12-27(33)43-23)16-24(36-38)25-14-22(30(41)21-10-7-13-34-17-21)15-29(40)37(25)19-26(39)20-8-5-4-6-9-20/h4-17,35H,18-19H2,1-3H3.

What are the key properties of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one?

6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one has a molecular weight of 614.13 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-phenacyl-4-(pyridine-3-carbonyl)pyridin-2-one is sourced from PubChem (CID 118959682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).