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

C65H86BrN15O2 — CID 158730020

About 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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 158730020) has the molecular formula C65H86BrN15O2 and a molecular weight of 1189.41 g/mol. Its IUPAC name is 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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: 158730020
• Molecular Formula: C65H86BrN15O2
• Molecular Weight: 1189.41 g/mol
• Exact Mass: 1187.63
• IUPAC Name: 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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: CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.[C-]#[N+]CC1(C2CCCC2)CCCCC1.[C-]#[N+]CC1(C2CCCC2)CCN(c2cccn3nc(Nc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)nc23)CC1
• InChI: InChI=1S/C32H42N8O.C20H23BrN6O.C13H21N/c1-33-23-32(25-7-4-5-8-25)16-21-39(22-17-32)28-9-6-18-40-29(28)35-31(36-40)34-26-12-10-24(11-13-26)30(41)38(3)27-14-19-37(2)20-15-27;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-14-11-13(9-5-2-6-10-13)12-7-3-4-8-12/h6,9-13,18,25,27H,4-5,7-8,14-17,19-23H2,2-3H3,(H,34,36);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);12H,2-11H2
• InChIKey: IKYZWQUPCWDFPY-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 143.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.41
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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 158730020) is 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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 CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.[C-]#[N+]CC1(C2CCCC2)CCCCC1.[C-]#[N+]CC1(C2CCCC2)CCN(c2cccn3nc(Nc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)nc23)CC1.

What is the InChIKey of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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 IKYZWQUPCWDFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O.C20H23BrN6O.C13H21N/c1-33-23-32(25-7-4-5-8-25)16-21-39(22-17-32)28-9-6-18-40-29(28)35-31(36-40)34-26-12-10-24(11-13-26)30(41)38(3)27-14-19-37(2)20-15-27;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-14-11-13(9-5-2-6-10-13)12-7-3-4-8-12/h6,9-13,18,25,27H,4-5,7-8,14-17,19-23H2,2-3H3,(H,34,36);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);12H,2-11H2.

What are the key properties of 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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 1189.41 g/mol, XLogP of 12.78, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;1-cyclopentyl-1-(isocyanomethyl)cyclohexane;4-[[8-[4-cyclopentyl-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 158730020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).