2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide

C28H32ClN5O3 — CID 56967065

About 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide (PubChem CID 56967065) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide
• PubChem CID: 56967065
• Molecular Formula: C28H32ClN5O3
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide
• SMILES: C#Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
• InChI: InChI=1S/C28H32ClN5O3/c1-5-21-15-20(28(37)32(3)4)16-25(30-21)31-27(36)24-8-9-26(35)34(24)22-10-12-33(13-11-22)17-19-6-7-23(29)18(2)14-19/h1,6-7,14-16,22,24H,8-13,17H2,2-4H3,(H,30,31,36)/t24-/m1/s1
• InChIKey: IBLWQMSABLXXHK-XMMPIXPASA-N
• XLogP: 3.32
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide?

The IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide (CID 56967065) is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide.

What is the SMILES notation for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide?

The canonical SMILES for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide is C#Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.

What is the InChIKey of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide?

The InChIKey is IBLWQMSABLXXHK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-5-21-15-20(28(37)32(3)4)16-25(30-21)31-27(36)24-8-9-26(35)34(24)22-10-12-33(13-11-22)17-19-6-7-23(29)18(2)14-19/h1,6-7,14-16,22,24H,8-13,17H2,2-4H3,(H,30,31,36)/t24-/m1/s1.

What are the key properties of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide?

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide has a molecular weight of 522.05 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-6-ethynyl-N,N-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 56967065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).