3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

C30H35ClN6O3 — CID 123404581

About 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (PubChem CID 123404581) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
• PubChem CID: 123404581
• Molecular Formula: C30H35ClN6O3
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.25
• IUPAC Name: 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
• SMILES: CN(C)C(=O)Cn1cc(-c2cccc(Oc3ccc(C(=O)NC4CC(C)(C)NC(C)(C)C4)cc3Cl)c2C#N)cn1
• InChI: InChI=1S/C30H35ClN6O3/c1-29(2)13-21(14-30(3,4)35-29)34-28(39)19-10-11-26(24(31)12-19)40-25-9-7-8-22(23(25)15-32)20-16-33-37(17-20)18-27(38)36(5)6/h7-12,16-17,21,35H,13-14,18H2,1-6H3,(H,34,39)
• InChIKey: REPYPGVFNNVQCO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 112.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?

The IUPAC name of 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide (CID 123404581) is 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide.

What is the SMILES notation for 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?

The canonical SMILES for 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is CN(C)C(=O)Cn1cc(-c2cccc(Oc3ccc(C(=O)NC4CC(C)(C)NC(C)(C)C4)cc3Cl)c2C#N)cn1.

What is the InChIKey of 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?

The InChIKey is REPYPGVFNNVQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c1-29(2)13-21(14-30(3,4)35-29)34-28(39)19-10-11-26(24(31)12-19)40-25-9-7-8-22(23(25)15-32)20-16-33-37(17-20)18-27(38)36(5)6/h7-12,16-17,21,35H,13-14,18H2,1-6H3,(H,34,39).

What are the key properties of 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide?

3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide has a molecular weight of 563.10 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 123404581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).