methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate

C34H31Cl2FN6O4 — CID 156856824

About methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate

methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate (PubChem CID 156856824) has the molecular formula C34H31Cl2FN6O4 and a molecular weight of 677.56 g/mol. Its IUPAC name is methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate
• PubChem CID: 156856824
• Molecular Formula: C34H31Cl2FN6O4
• Molecular Weight: 677.56 g/mol
• Exact Mass: 676.18
• IUPAC Name: methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate
• SMILES: CCCn1cnnc1CNc1cc(C(=O)OC)ccc1NC(=O)Cc1ccc(-c2cccc(OCc3ccc(Cl)cc3F)n2)c(Cl)c1
• InChI: InChI=1S/C34H31Cl2FN6O4/c1-3-13-43-20-39-42-31(43)18-38-30-16-22(34(45)46-2)9-12-29(30)40-32(44)15-21-7-11-25(26(36)14-21)28-5-4-6-33(41-28)47-19-23-8-10-24(35)17-27(23)37/h4-12,14,16-17,20,38H,3,13,15,18-19H2,1-2H3,(H,40,44)
• InChIKey: SWJZNXNECMWOGO-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.56
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate?

The IUPAC name of methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate (CID 156856824) is methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate.

What is the SMILES notation for methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate?

The canonical SMILES for methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate is CCCn1cnnc1CNc1cc(C(=O)OC)ccc1NC(=O)Cc1ccc(-c2cccc(OCc3ccc(Cl)cc3F)n2)c(Cl)c1.

What is the InChIKey of methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate?

The InChIKey is SWJZNXNECMWOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2FN6O4/c1-3-13-43-20-39-42-31(43)18-38-30-16-22(34(45)46-2)9-12-29(30)40-32(44)15-21-7-11-25(26(36)14-21)28-5-4-6-33(41-28)47-19-23-8-10-24(35)17-27(23)37/h4-12,14,16-17,20,38H,3,13,15,18-19H2,1-2H3,(H,40,44).

What are the key properties of methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate?

methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate has a molecular weight of 677.56 g/mol, XLogP of 7.35, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]acetyl]amino]-3-[(4-propyl-1,2,4-triazol-3-yl)methylamino]benzoate is sourced from PubChem (CID 156856824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).