methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate

C32H25ClF2N4O5 — CID 156856857

About methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate

methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate (PubChem CID 156856857) has the molecular formula C32H25ClF2N4O5 and a molecular weight of 619.02 g/mol. Its IUPAC name is methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate
• PubChem CID: 156856857
• Molecular Formula: C32H25ClF2N4O5
• Molecular Weight: 619.02 g/mol
• Exact Mass: 618.15
• IUPAC Name: methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate
• SMILES: COC(=O)c1ccc(NC(=O)Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4F)n3)c(F)c2)c(NCc2cnco2)c1
• InChI: InChI=1S/C32H25ClF2N4O5/c1-42-32(41)20-7-10-28(29(13-20)37-16-23-15-36-18-44-23)38-30(40)12-19-5-9-24(26(35)11-19)27-3-2-4-31(39-27)43-17-21-6-8-22(33)14-25(21)34/h2-11,13-15,18,37H,12,16-17H2,1H3,(H,38,40)
• InChIKey: GCSNJKYKTVZWOR-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.02
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate?

The IUPAC name of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate (CID 156856857) is methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate.

What is the SMILES notation for methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate?

The canonical SMILES for methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate is COC(=O)c1ccc(NC(=O)Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4F)n3)c(F)c2)c(NCc2cnco2)c1.

What is the InChIKey of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate?

The InChIKey is GCSNJKYKTVZWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF2N4O5/c1-42-32(41)20-7-10-28(29(13-20)37-16-23-15-36-18-44-23)38-30(40)12-19-5-9-24(26(35)11-19)27-3-2-4-31(39-27)43-17-21-6-8-22(33)14-25(21)34/h2-11,13-15,18,37H,12,16-17H2,1H3,(H,38,40).

What are the key properties of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate?

methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate has a molecular weight of 619.02 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate is sourced from PubChem (CID 156856857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).