4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid

C25H31FN2O6 — CID 171646476

IUPAC4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
SMILESCCOc1c(C)c(OC)cc(-c2cnc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F
InChIInChI=1S/C25H31FN2O6/c1-4-33-23-15(2)20(31-3)12-18(22(23)26)19-13-27-21(11-16(19)14-34-17-5-6-17)28-25(24(29)30)7-9-32-10-8-25/h11-13,17H,4-10,14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXZTAXSXFJPBDFI-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.33
Rot. Bonds10

About 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid

4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid (PubChem CID 171646476) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
PubChem CID171646476
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
SMILESCCOc1c(C)c(OC)cc(-c2cnc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F
InChIInChI=1S/C25H31FN2O6/c1-4-33-23-15(2)20(31-3)12-18(22(23)26)19-13-27-21(11-16(19)14-34-17-5-6-17)28-25(24(29)30)7-9-32-10-8-25/h11-13,17H,4-10,14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyXZTAXSXFJPBDFI-UHFFFAOYSA-N
XLogP4.33
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid (CID 171646476) is 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid is CCOc1c(C)c(OC)cc(-c2cnc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F.
What is the InChIKey of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The InChIKey is XZTAXSXFJPBDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O6/c1-4-33-23-15(2)20(31-3)12-18(22(23)26)19-13-27-21(11-16(19)14-34-17-5-6-17)28-25(24(29)30)7-9-32-10-8-25/h11-13,17H,4-10,14H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid has a molecular weight of 474.53 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxy-4-methylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 171646476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).