4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide

C28H33F2N7O2S — CID 58504051

About 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide

4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide (PubChem CID 58504051) has the molecular formula C28H33F2N7O2S and a molecular weight of 569.68 g/mol. Its IUPAC name is 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide
• PubChem CID: 58504051
• Molecular Formula: C28H33F2N7O2S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.24
• IUPAC Name: 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide
• SMILES: CCOc1nc(C(=O)NCC2CCN(Cc3sc(-c4c(F)cccc4F)nc3CN(C)C)CC2)cc(N)c1C#N
• InChI: InChI=1S/C28H33F2N7O2S/c1-4-39-27-18(13-31)21(32)12-22(34-27)26(38)33-14-17-8-10-37(11-9-17)16-24-23(15-36(2)3)35-28(40-24)25-19(29)6-5-7-20(25)30/h5-7,12,17H,4,8-11,14-16H2,1-3H3,(H2,32,34)(H,33,38)
• InChIKey: QCHHJCQXSCABJO-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide?

The IUPAC name of 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide (CID 58504051) is 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide.

What is the SMILES notation for 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide?

The canonical SMILES for 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide is CCOc1nc(C(=O)NCC2CCN(Cc3sc(-c4c(F)cccc4F)nc3CN(C)C)CC2)cc(N)c1C#N.

What is the InChIKey of 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide?

The InChIKey is QCHHJCQXSCABJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2S/c1-4-39-27-18(13-31)21(32)12-22(34-27)26(38)33-14-17-8-10-37(11-9-17)16-24-23(15-36(2)3)35-28(40-24)25-19(29)6-5-7-20(25)30/h5-7,12,17H,4,8-11,14-16H2,1-3H3,(H2,32,34)(H,33,38).

What are the key properties of 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide?

4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide has a molecular weight of 569.68 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-cyano-N-[[1-[[2-(2,6-difluorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]-6-ethoxypyridine-2-carboxamide is sourced from PubChem (CID 58504051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).