4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C33H37ClN8O — CID 140729115

About 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 140729115) has the molecular formula C33H37ClN8O and a molecular weight of 597.17 g/mol. Its IUPAC name is 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 140729115
• Molecular Formula: C33H37ClN8O
• Molecular Weight: 597.17 g/mol
• Exact Mass: 596.28
• IUPAC Name: 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: [C-]#[N+]CC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Nc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)nc23)CC1
• InChI: InChI=1S/C33H37ClN8O/c1-35-23-33(25-8-10-26(34)11-9-25)16-21-41(22-17-33)29-5-4-18-42-30(29)37-32(38-42)36-27-12-6-24(7-13-27)31(43)40(3)28-14-19-39(2)20-15-28/h4-13,18,28H,14-17,19-23H2,2-3H3,(H,36,38)
• InChIKey: AAFOKGGSYPYNDA-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 73.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.17
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 140729115) is 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is [C-]#[N+]CC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Nc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)nc23)CC1.

What is the InChIKey of 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is AAFOKGGSYPYNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN8O/c1-35-23-33(25-8-10-26(34)11-9-25)16-21-41(22-17-33)29-5-4-18-42-30(29)37-32(38-42)36-27-12-6-24(7-13-27)31(43)40(3)28-14-19-39(2)20-15-28/h4-13,18,28H,14-17,19-23H2,2-3H3,(H,36,38).

What are the key properties of 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 597.17 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 140729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).