[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate

C22H24ClN7O3 — CID 167273006

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 167273006) has the molecular formula C22H24ClN7O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate
• PubChem CID: 167273006
• Molecular Formula: C22H24ClN7O3
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.16
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate
• SMILES: C=C(C)CCNC(=O)c1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1
• InChI: InChI=1S/C22H24ClN7O3/c1-13(2)9-11-25-21(31)15-7-8-17(26-12-15)18-20(30(4)29-28-18)27-22(32)33-14(3)16-6-5-10-24-19(16)23/h5-8,10,12,14H,1,9,11H2,2-4H3,(H,25,31)(H,27,32)/t14-/m1/s1
• InChIKey: JIBYKHNPPVMGBV-CQSZACIVSA-N
• XLogP: 3.93
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate (CID 167273006) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate is C=C(C)CCNC(=O)c1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate?

The InChIKey is JIBYKHNPPVMGBV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24ClN7O3/c1-13(2)9-11-25-21(31)15-7-8-17(26-12-15)18-20(30(4)29-28-18)27-22(32)33-14(3)16-6-5-10-24-19(16)23/h5-8,10,12,14H,1,9,11H2,2-4H3,(H,25,31)(H,27,32)/t14-/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 469.93 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 167273006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).