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

C24H29FN2O6 — CID 171646484

IUPAC4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
SMILESCCOc1cc(OC)cc(-c2cnc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F
InChIInChI=1S/C24H29FN2O6/c1-3-32-20-12-17(30-2)11-18(22(20)25)19-13-26-21(10-15(19)14-33-16-4-5-16)27-24(23(28)29)6-8-31-9-7-24/h10-13,16H,3-9,14H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyVEDPIVILZIALNH-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.02
Rot. Bonds10

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

4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid (PubChem CID 171646484) has the molecular formula C24H29FN2O6 and a molecular weight of 460.50 g/mol. Its IUPAC name is 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
PubChem CID171646484
Molecular FormulaC24H29FN2O6
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
SMILESCCOc1cc(OC)cc(-c2cnc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F
InChIInChI=1S/C24H29FN2O6/c1-3-32-20-12-17(30-2)11-18(22(20)25)19-13-26-21(10-15(19)14-33-16-4-5-16)27-24(23(28)29)6-8-31-9-7-24/h10-13,16H,3-9,14H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyVEDPIVILZIALNH-UHFFFAOYSA-N
XLogP4.02
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.02
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-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid (CID 171646484) is 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid is CCOc1cc(OC)cc(-c2cnc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F.
What is the InChIKey of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The InChIKey is VEDPIVILZIALNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O6/c1-3-32-20-12-17(30-2)11-18(22(20)25)19-13-26-21(10-15(19)14-33-16-4-5-16)27-24(23(28)29)6-8-31-9-7-24/h10-13,16H,3-9,14H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid has a molecular weight of 460.50 g/mol, XLogP of 4.02, 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-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 171646484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).