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

C32H25ClF2N4O5 — CID 156856869

IUPACmethyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)c(NCc2cnco2)c1
InChIInChI=1S/C32H25ClF2N4O5/c1-42-32(41)21-8-10-28(29(12-21)37-16-24-15-36-18-44-24)38-30(40)13-19-5-6-20(11-25(19)34)27-3-2-4-31(39-27)43-17-22-7-9-23(33)14-26(22)35/h2-12,14-15,18,37H,13,16-17H2,1H3,(H,38,40)
InChIKeyWJSTWUKIGLVCHF-UHFFFAOYSA-N
MW619.02 g/mol
LogP6.83
Rot. Bonds11

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

methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate (PubChem CID 156856869) 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]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate
PubChem CID156856869
Molecular FormulaC32H25ClF2N4O5
Molecular Weight619.02 g/mol
Exact Mass618.15
IUPAC Namemethyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)c(NCc2cnco2)c1
InChIInChI=1S/C32H25ClF2N4O5/c1-42-32(41)21-8-10-28(29(12-21)37-16-24-15-36-18-44-24)38-30(40)13-19-5-6-20(11-25(19)34)27-3-2-4-31(39-27)43-17-22-7-9-23(33)14-26(22)35/h2-12,14-15,18,37H,13,16-17H2,1H3,(H,38,40)
InChIKeyWJSTWUKIGLVCHF-UHFFFAOYSA-N
XLogP6.83
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.02
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-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]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate (CID 156856869) is methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-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]-2-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]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate is COC(=O)c1ccc(NC(=O)Cc2ccc(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)c(NCc2cnco2)c1.
What is the InChIKey of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate?
The InChIKey is WJSTWUKIGLVCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF2N4O5/c1-42-32(41)21-8-10-28(29(12-21)37-16-24-15-36-18-44-24)38-30(40)13-19-5-6-20(11-25(19)34)27-3-2-4-31(39-27)43-17-22-7-9-23(33)14-26(22)35/h2-12,14-15,18,37H,13,16-17H2,1H3,(H,38,40).
What are the key properties of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate?
methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-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]-2-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate is sourced from PubChem (CID 156856869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).