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

C17H12ClFN2O4 — CID 168942055

IUPAC2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2n1
InChIInChI=1S/C17H12ClFN2O4/c1-21(8-15(22)23)14-5-4-11-12(7-16(24)25-17(11)20-14)10-3-2-9(19)6-13(10)18/h2-7H,8H2,1H3,(H,22,23)
InChIKeyVMFIVKOKQGOQOT-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.17
Rot. Bonds4

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

2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid (PubChem CID 168942055) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid
PubChem CID168942055
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Name2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2n1
InChIInChI=1S/C17H12ClFN2O4/c1-21(8-15(22)23)14-5-4-11-12(7-16(24)25-17(11)20-14)10-3-2-9(19)6-13(10)18/h2-7H,8H2,1H3,(H,22,23)
InChIKeyVMFIVKOKQGOQOT-UHFFFAOYSA-N
XLogP3.17
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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 55
CID 168942189
US20250066377, Example 46
CID 168942272
US20250066377, Example 53
CID 169715757
US20250066377, Example 25
CID 175902238
US20250066377, Example 26
CID 176456154
8-[2-(2-Chlorophenyl)morpholin-4-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 87336599

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid (CID 168942055) is 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid is CN(CC(=O)O)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2n1.
What is the InChIKey of 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid?
The InChIKey is VMFIVKOKQGOQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c1-21(8-15(22)23)14-5-4-11-12(7-16(24)25-17(11)20-14)10-3-2-9(19)6-13(10)18/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid?
2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid has a molecular weight of 362.74 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetic acid is sourced from PubChem (CID 168942055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).