[2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone

C47H53Cl2N11O2 — CID 123771632

About [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone

[2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone (PubChem CID 123771632) has the molecular formula C47H53Cl2N11O2 and a molecular weight of 874.92 g/mol. Its IUPAC name is [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• PubChem CID: 123771632
• Molecular Formula: C47H53Cl2N11O2
• Molecular Weight: 874.92 g/mol
• Exact Mass: 873.38
• IUPAC Name: [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• SMILES: Cc1ccc(-n2ncc(C)n2)c(C(=O)N2CCC(c3cc(C)nn3-c3ccc(C)cc3C(=O)N3CCCC(C)C3CNc3ccc(Cl)cn3)C(C)C2CNc2ccc(Cl)cn2)c1
• InChI: InChI=1S/C47H53Cl2N11O2/c1-28-9-13-39(37(20-28)46(61)57-18-7-8-30(3)42(57)26-52-44-15-11-34(48)24-50-44)59-41(22-31(4)55-59)36-17-19-58(43(33(36)6)27-53-45-16-12-35(49)25-51-45)47(62)38-21-29(2)10-14-40(38)60-54-23-32(5)56-60/h9-16,20-25,30,33,36,42-43H,7-8,17-19,26-27H2,1-6H3,(H,50,52)(H,51,53)
• InChIKey: FZUQAHKEVRGPBG-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 138.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.92
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The IUPAC name of [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone (CID 123771632) is [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The canonical SMILES for [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone is Cc1ccc(-n2ncc(C)n2)c(C(=O)N2CCC(c3cc(C)nn3-c3ccc(C)cc3C(=O)N3CCCC(C)C3CNc3ccc(Cl)cn3)C(C)C2CNc2ccc(Cl)cn2)c1.

What is the InChIKey of [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The InChIKey is FZUQAHKEVRGPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53Cl2N11O2/c1-28-9-13-39(37(20-28)46(61)57-18-7-8-30(3)42(57)26-52-44-15-11-34(48)24-50-44)59-41(22-31(4)55-59)36-17-19-58(43(33(36)6)27-53-45-16-12-35(49)25-51-45)47(62)38-21-29(2)10-14-40(38)60-54-23-32(5)56-60/h9-16,20-25,30,33,36,42-43H,7-8,17-19,26-27H2,1-6H3,(H,50,52)(H,51,53).

What are the key properties of [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

[2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone has a molecular weight of 874.92 g/mol, XLogP of 8.88, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methyl-1-[5-methyl-2-(4-methyltriazol-2-yl)benzoyl]piperidin-4-yl]-3-methylpyrazol-1-yl]-5-methylphenyl]-[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 123771632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).