6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C42H39Cl3N10O7 — CID 167532584

About 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167532584) has the molecular formula C42H39Cl3N10O7 and a molecular weight of 902.20 g/mol. Its IUPAC name is 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 167532584
• Molecular Formula: C42H39Cl3N10O7
• Molecular Weight: 902.20 g/mol
• Exact Mass: 900.21
• IUPAC Name: 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(Cl)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C24H23Cl2N5O3.C18H16ClN5O4/c1-14(16-4-3-7-27-22(16)25)34-20(33)8-18-21(29-30-31(18)2)17-6-5-15(10-28-17)19(32)9-23-11-24(26,12-23)13-23;1-10(12-4-3-7-20-17(12)19)28-15(25)8-14-16(22-23-24(14)2)13-6-5-11(9-21-13)18(26)27/h3-7,10,14H,8-9,11-13H2,1-2H3;3-7,9-10H,8H2,1-2H3,(H,26,27)/t14-,23?,24?;10-/m11/s1
• InChIKey: AEDSYQCIASKLME-MLPCDPOJSA-N
• XLogP: 6.98
• TPSA: 219.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.20
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167532584) is 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(Cl)(C3)C4)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)nnn1C)c1cccnc1Cl.

What is the InChIKey of 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The InChIKey is AEDSYQCIASKLME-MLPCDPOJSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3.C18H16ClN5O4/c1-14(16-4-3-7-27-22(16)25)34-20(33)8-18-21(29-30-31(18)2)17-6-5-15(10-28-17)19(32)9-23-11-24(26,12-23)13-23;1-10(12-4-3-7-20-17(12)19)28-15(25)8-14-16(22-23-24(14)2)13-6-5-11(9-21-13)18(26)27/h3-7,10,14H,8-9,11-13H2,1-2H3;3-7,9-10H,8H2,1-2H3,(H,26,27)/t14-,23?,24?;10-/m11/s1.

What are the key properties of 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 902.20 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167532584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).