6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C31H36F3N7O — CID 68972382

About 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 68972382) has the molecular formula C31H36F3N7O and a molecular weight of 579.67 g/mol. Its IUPAC name is 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• PubChem CID: 68972382
• Molecular Formula: C31H36F3N7O
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.29
• IUPAC Name: 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• SMILES: Cc1ccncc1CN(c1ccc(C(F)(F)F)nc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1
• InChI: InChI=1S/C31H36F3N7O/c1-20-7-11-36-17-24(20)19-41(27-5-6-28(38-18-27)31(32,33)34)26-9-13-40(14-10-26)22(3)8-12-37-30(42)29-21(2)15-25(16-35)39-23(29)4/h5-7,11,15,17-18,22,26H,8-10,12-14,19H2,1-4H3,(H,37,42)
• InChIKey: OEAVIJWVMFUBPR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 98.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The IUPAC name of 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 68972382) is 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The canonical SMILES for 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1ccncc1CN(c1ccc(C(F)(F)F)nc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1.

What is the InChIKey of 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

The InChIKey is OEAVIJWVMFUBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O/c1-20-7-11-36-17-24(20)19-41(27-5-6-28(38-18-27)31(32,33)34)26-9-13-40(14-10-26)22(3)8-12-37-30(42)29-21(2)15-25(16-35)39-23(29)4/h5-7,11,15,17-18,22,26H,8-10,12-14,19H2,1-4H3,(H,37,42).

What are the key properties of 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?

6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 579.67 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 68972382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).