methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate

C22H27FN2O4 — CID 58565112

IUPACmethyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate
SMILESCCN(Cc1cc(F)ccc1-c1cncc(CC(=O)OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27FN2O4/c1-6-25(21(27)29-22(2,3)4)14-17-11-18(23)7-8-19(17)16-9-15(12-24-13-16)10-20(26)28-5/h7-9,11-13H,6,10,14H2,1-5H3
InChIKeyPYVDRJPPGBDIMS-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.36
Rot. Bonds6

About methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate

methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate (PubChem CID 58565112) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate
PubChem CID58565112
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Namemethyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate
SMILESCCN(Cc1cc(F)ccc1-c1cncc(CC(=O)OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27FN2O4/c1-6-25(21(27)29-22(2,3)4)14-17-11-18(23)7-8-19(17)16-9-15(12-24-13-16)10-20(26)28-5/h7-9,11-13H,6,10,14H2,1-5H3
InChIKeyPYVDRJPPGBDIMS-UHFFFAOYSA-N
XLogP4.36
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate (CID 58565112) is methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate is CCN(Cc1cc(F)ccc1-c1cncc(CC(=O)OC)c1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate?
The InChIKey is PYVDRJPPGBDIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-6-25(21(27)29-22(2,3)4)14-17-11-18(23)7-8-19(17)16-9-15(12-24-13-16)10-20(26)28-5/h7-9,11-13H,6,10,14H2,1-5H3.
What are the key properties of methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate?
methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate has a molecular weight of 402.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorophenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 58565112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).