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

C29H25ClN6O5S — CID 118959246

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

5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-4-(pyridine-4-carbonyl)pyridin-2-one (PubChem CID 118959246) has the molecular formula C29H25ClN6O5S and a molecular weight of 605.08 g/mol. Its IUPAC name is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-4-(pyridine-4-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-4-(pyridine-4-carbonyl)pyridin-2-one
• PubChem CID: 118959246
• Molecular Formula: C29H25ClN6O5S
• Molecular Weight: 605.08 g/mol
• Exact Mass: 604.13
• IUPAC Name: 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-4-(pyridine-4-carbonyl)pyridin-2-one
• SMILES: CC(C)(C)C(=O)n1nc(-c2cn(CC(=O)c3ncco3)c(=O)cc2C(=O)c2ccncc2)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C29H25ClN6O5S/c1-29(2,3)28(40)36-24(33-14-18-4-5-23(30)42-18)13-21(34-36)20-15-35(16-22(37)27-32-10-11-41-27)25(38)12-19(20)26(39)17-6-8-31-9-7-17/h4-13,15,33H,14,16H2,1-3H3
• InChIKey: NMYYIJWVVFCFEW-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 141.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.08
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-4-(pyridine-4-carbonyl)pyridin-2-one (CID 118959246) is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-4-(pyridine-4-carbonyl)pyridin-2-one.

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

The canonical SMILES for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-4-(pyridine-4-carbonyl)pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2cn(CC(=O)c3ncco3)c(=O)cc2C(=O)c2ccncc2)cc1NCc1ccc(Cl)s1.

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

The InChIKey is NMYYIJWVVFCFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O5S/c1-29(2,3)28(40)36-24(33-14-18-4-5-23(30)42-18)13-21(34-36)20-15-35(16-22(37)27-32-10-11-41-27)25(38)12-19(20)26(39)17-6-8-31-9-7-17/h4-13,15,33H,14,16H2,1-3H3.

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

5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-4-(pyridine-4-carbonyl)pyridin-2-one has a molecular weight of 605.08 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-4-(pyridine-4-carbonyl)pyridin-2-one is sourced from PubChem (CID 118959246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).