6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C32H40N6O2 — CID 68971844

About 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 68971844) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 68971844
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• SMILES: CCOc1ccc(C(NC2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)c2cccnc2)cc1
• InChI: InChI=1S/C32H40N6O2/c1-5-40-29-10-8-25(9-11-29)31(26-7-6-15-34-21-26)37-27-13-17-38(18-14-27)23(3)12-16-35-32(39)30-22(2)19-28(20-33)36-24(30)4/h6-11,15,19,21,23,27,31,37H,5,12-14,16-18H2,1-4H3,(H,35,39)/t23-,31?/m1/s1
• InChIKey: XQUQOPQVEDHVBR-WNEYBHKTSA-N
• XLogP: 4.72
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 68971844) is 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is CCOc1ccc(C(NC2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)c2cccnc2)cc1.

What is the InChIKey of 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is XQUQOPQVEDHVBR-WNEYBHKTSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-5-40-29-10-8-25(9-11-29)31(26-7-6-15-34-21-26)37-27-13-17-38(18-14-27)23(3)12-16-35-32(39)30-22(2)19-28(20-33)36-24(30)4/h6-11,15,19,21,23,27,31,37H,5,12-14,16-18H2,1-4H3,(H,35,39)/t23-,31?/m1/s1.

What are the key properties of 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 540.71 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 68971844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).