4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

C35H40F9N9O8S — CID 86659057

About 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86659057) has the molecular formula C35H40F9N9O8S and a molecular weight of 917.81 g/mol. Its IUPAC name is 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 86659057
• Molecular Formula: C35H40F9N9O8S
• Molecular Weight: 917.81 g/mol
• Exact Mass: 917.26
• IUPAC Name: 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1nc(C(=O)NCC2CCN(Cc3sc(-c4ccccn4)nc3CN3CCNCC3)CC2)cc(N)c1C#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H37N9O2S.3C2HF3O2/c1-2-40-28-21(16-30)22(31)15-24(35-28)27(39)34-17-20-6-11-37(12-7-20)19-26-25(18-38-13-9-32-10-14-38)36-29(41-26)23-5-3-4-8-33-23;3*3-2(4,5)1(6)7/h3-5,8,15,20,32H,2,6-7,9-14,17-19H2,1H3,(H2,31,35)(H,34,39);3*(H,6,7)
• InChIKey: ZRKUPLCPEQOOFT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 257.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.81
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 86659057) is 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is CCOc1nc(C(=O)NCC2CCN(Cc3sc(-c4ccccn4)nc3CN3CCNCC3)CC2)cc(N)c1C#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ZRKUPLCPEQOOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O2S.3C2HF3O2/c1-2-40-28-21(16-30)22(31)15-24(35-28)27(39)34-17-20-6-11-37(12-7-20)19-26-25(18-38-13-9-32-10-14-38)36-29(41-26)23-5-3-4-8-33-23;3*3-2(4,5)1(6)7/h3-5,8,15,20,32H,2,6-7,9-14,17-19H2,1H3,(H2,31,35)(H,34,39);3*(H,6,7).

What are the key properties of 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 917.81 g/mol, XLogP of 4.40, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-cyano-6-ethoxy-N-[[1-[[4-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86659057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).