(1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid

C40H44Cl2N8O6 — CID 174186981

About (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid

(1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid (PubChem CID 174186981) has the molecular formula C40H44Cl2N8O6 and a molecular weight of 803.75 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid
• PubChem CID: 174186981
• Molecular Formula: C40H44Cl2N8O6
• Molecular Weight: 803.75 g/mol
• Exact Mass: 802.28
• IUPAC Name: (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid
• SMILES: CCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)O)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)cn2nc(CNC3CC(C)(O)C3)nc12
• InChI: InChI=1S/C40H44Cl2N8O6/c1-5-56-32-17-25(22-50-37(32)46-33(47-50)20-44-26-18-40(3,54)19-26)36-35(42)29(11-14-43-36)28-7-6-8-30(34(28)41)31-10-9-24(38(45-31)55-4)21-49(39(52)53)27-12-15-48(16-13-27)23(2)51/h6-11,14,17,22,26-27,44,54H,5,12-13,15-16,18-21H2,1-4H3,(H,52,53)
• InChIKey: ZQBBBPQVHFRNRC-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 167.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.75
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid?

The IUPAC name of (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid (CID 174186981) is (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid.

What is the SMILES notation for (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid?

The canonical SMILES for (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid is CCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)O)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)cn2nc(CNC3CC(C)(O)C3)nc12.

What is the InChIKey of (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid?

The InChIKey is ZQBBBPQVHFRNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl2N8O6/c1-5-56-32-17-25(22-50-37(32)46-33(47-50)20-44-26-18-40(3,54)19-26)36-35(42)29(11-14-43-36)28-7-6-8-30(34(28)41)31-10-9-24(38(45-31)55-4)21-49(39(52)53)27-12-15-48(16-13-27)23(2)51/h6-11,14,17,22,26-27,44,54H,5,12-13,15-16,18-21H2,1-4H3,(H,52,53).

What are the key properties of (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid?

(1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid has a molecular weight of 803.75 g/mol, XLogP of 6.73, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetylpiperidin-4-yl)-[[6-[2-chloro-3-[3-chloro-2-[8-ethoxy-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 174186981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).