3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid

C18H14ClFN2O4 — CID 168942189

IUPAC3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2n1
InChIInChI=1S/C18H14ClFN2O4/c1-22(7-6-16(23)24)15-5-4-12-13(9-17(25)26-18(12)21-15)11-3-2-10(20)8-14(11)19/h2-5,8-9H,6-7H2,1H3,(H,23,24)
InChIKeyMBSOSAHWUVTMFM-UHFFFAOYSA-N
MW376.77 g/mol
LogP3.56
Rot. Bonds5

About 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid

3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid (PubChem CID 168942189) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid
PubChem CID168942189
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Name3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2n1
InChIInChI=1S/C18H14ClFN2O4/c1-22(7-6-16(23)24)15-5-4-12-13(9-17(25)26-18(12)21-15)11-3-2-10(20)8-14(11)19/h2-5,8-9H,6-7H2,1H3,(H,23,24)
InChIKeyMBSOSAHWUVTMFM-UHFFFAOYSA-N
XLogP3.56
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid with MolForge

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Related Compounds

US20250066377, Example 44
CID 168942055
US20250066377, Example 47
CID 168942088
US20250066377, Example 21
CID 168942092
US20250066377, Example 45
CID 168942152
US20250066377, Example 18
CID 168942156
US20250066377, Example 54
CID 168942174
US20250066377, Example 52
CID 168942187
US20250066377, Example 46
CID 168942272
US20250066377, Example 53
CID 169715757
US20250066377, Example 25
CID 175902238
US20250066377, Example 26
CID 176456154
Methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate
CID 168942058

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid (CID 168942189) is 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid is CN(CCC(=O)O)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2n1.
What is the InChIKey of 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid?
The InChIKey is MBSOSAHWUVTMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c1-22(7-6-16(23)24)15-5-4-12-13(9-17(25)26-18(12)21-15)11-3-2-10(20)8-14(11)19/h2-5,8-9H,6-7H2,1H3,(H,23,24).
What are the key properties of 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid?
3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid has a molecular weight of 376.77 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]propanoic acid is sourced from PubChem (CID 168942189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).