methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate

C26H26ClFN2O4 — CID 118694127

IUPACmethyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)c1ccc(-c2c(NC(=O)OC(C)(C)C)ccc(Cl)c2F)cn1
InChIInChI=1S/C26H26ClFN2O4/c1-26(2,3)34-25(32)30-21-13-11-19(27)23(28)22(21)17-10-12-20(29-15-17)18(24(31)33-4)14-16-8-6-5-7-9-16/h5-13,15,18H,14H2,1-4H3,(H,30,32)
InChIKeyWCDJESWPEPMLQR-UHFFFAOYSA-N
MW484.96 g/mol
LogP6.39
Rot. Bonds6

About methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate

methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate (PubChem CID 118694127) has the molecular formula C26H26ClFN2O4 and a molecular weight of 484.96 g/mol. Its IUPAC name is methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate
PubChem CID118694127
Molecular FormulaC26H26ClFN2O4
Molecular Weight484.96 g/mol
Exact Mass484.16
IUPAC Namemethyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)c1ccc(-c2c(NC(=O)OC(C)(C)C)ccc(Cl)c2F)cn1
InChIInChI=1S/C26H26ClFN2O4/c1-26(2,3)34-25(32)30-21-13-11-19(27)23(28)22(21)17-10-12-20(29-15-17)18(24(31)33-4)14-16-8-6-5-7-9-16/h5-13,15,18H,14H2,1-4H3,(H,30,32)
InChIKeyWCDJESWPEPMLQR-UHFFFAOYSA-N
XLogP6.39
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate (CID 118694127) is methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)c1ccc(-c2c(NC(=O)OC(C)(C)C)ccc(Cl)c2F)cn1.
What is the InChIKey of methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate?
The InChIKey is WCDJESWPEPMLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O4/c1-26(2,3)34-25(32)30-21-13-11-19(27)23(28)22(21)17-10-12-20(29-15-17)18(24(31)33-4)14-16-8-6-5-7-9-16/h5-13,15,18H,14H2,1-4H3,(H,30,32).
What are the key properties of methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate?
methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate has a molecular weight of 484.96 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate is sourced from PubChem (CID 118694127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).