methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate

C22H18F2N4O3 — CID 123478389

IUPACmethyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate
SMILES[C-]#[N+]c1ccc(Nc2nc(Oc3c(F)cc(CCC(=O)OC)cc3F)ccc2N)cc1
InChIInChI=1S/C22H18F2N4O3/c1-26-14-4-6-15(7-5-14)27-22-18(25)8-9-19(28-22)31-21-16(23)11-13(12-17(21)24)3-10-20(29)30-2/h4-9,11-12H,3,10,25H2,2H3,(H,27,28)
InChIKeySLCPTTJFKOVRGH-UHFFFAOYSA-N
MW424.41 g/mol
LogP5.13
Rot. Bonds7

About methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate

methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate (PubChem CID 123478389) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate
PubChem CID123478389
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Namemethyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate
SMILES[C-]#[N+]c1ccc(Nc2nc(Oc3c(F)cc(CCC(=O)OC)cc3F)ccc2N)cc1
InChIInChI=1S/C22H18F2N4O3/c1-26-14-4-6-15(7-5-14)27-22-18(25)8-9-19(28-22)31-21-16(23)11-13(12-17(21)24)3-10-20(29)30-2/h4-9,11-12H,3,10,25H2,2H3,(H,27,28)
InChIKeySLCPTTJFKOVRGH-UHFFFAOYSA-N
XLogP5.13
TPSA90.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate?
The IUPAC name of methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate (CID 123478389) is methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate is [C-]#[N+]c1ccc(Nc2nc(Oc3c(F)cc(CCC(=O)OC)cc3F)ccc2N)cc1.
What is the InChIKey of methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate?
The InChIKey is SLCPTTJFKOVRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-26-14-4-6-15(7-5-14)27-22-18(25)8-9-19(28-22)31-21-16(23)11-13(12-17(21)24)3-10-20(29)30-2/h4-9,11-12H,3,10,25H2,2H3,(H,27,28).
What are the key properties of methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate?
methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate has a molecular weight of 424.41 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate is sourced from PubChem (CID 123478389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).