2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide

C27H34ClN7OS — CID 89015145

About 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide

2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide (PubChem CID 89015145) has the molecular formula C27H34ClN7OS and a molecular weight of 540.14 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide
• PubChem CID: 89015145
• Molecular Formula: C27H34ClN7OS
• Molecular Weight: 540.14 g/mol
• Exact Mass: 539.22
• IUPAC Name: 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide
• SMILES: CNC(=C(C#N)C#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C)nc2Cl)CC1
• InChI: InChI=1S/C27H34ClN7OS/c1-18-13-19(2)33-25(28)24(18)27(36)32-9-5-20(3)34-10-6-23(7-11-34)35(16-21-8-12-37-17-21)26(31-4)22(14-29)15-30/h8,12-13,17,20,23,31H,5-7,9-11,16H2,1-4H3,(H,32,36)/t20-/m1/s1
• InChIKey: HESGAXNMGOFTQT-HXUWFJFHSA-N
• XLogP: 4.37
• TPSA: 108.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.14
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide (CID 89015145) is 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide is CNC(=C(C#N)C#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C)nc2Cl)CC1.

What is the InChIKey of 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide?

The InChIKey is HESGAXNMGOFTQT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34ClN7OS/c1-18-13-19(2)33-25(28)24(18)27(36)32-9-5-20(3)34-10-6-23(7-11-34)35(16-21-8-12-37-17-21)26(31-4)22(14-29)15-30/h8,12-13,17,20,23,31H,5-7,9-11,16H2,1-4H3,(H,32,36)/t20-/m1/s1.

What are the key properties of 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide?

2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide has a molecular weight of 540.14 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3R)-3-[4-[[2,2-dicyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 89015145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).