6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid

C21H22F3N3O4 — CID 70683794

IUPAC6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
SMILESCC(C)Oc1ncc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O4/c1-12(2)30-19-15(21(22,23)24)9-14(11-26-19)18-27-16-8-13(10-25-20(16)31-18)6-4-3-5-7-17(28)29/h8-12H,3-7H2,1-2H3,(H,28,29)
InChIKeyKDPNCIKLTGSTOJ-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.28
Rot. Bonds9

About 6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid

6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid (PubChem CID 70683794) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
PubChem CID70683794
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
SMILESCC(C)Oc1ncc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O4/c1-12(2)30-19-15(21(22,23)24)9-14(11-26-19)18-27-16-8-13(10-25-20(16)31-18)6-4-3-5-7-17(28)29/h8-12H,3-7H2,1-2H3,(H,28,29)
InChIKeyKDPNCIKLTGSTOJ-UHFFFAOYSA-N
XLogP5.28
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The IUPAC name of 6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid (CID 70683794) is 6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The canonical SMILES for 6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid is CC(C)Oc1ncc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1C(F)(F)F.
What is the InChIKey of 6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The InChIKey is KDPNCIKLTGSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-12(2)30-19-15(21(22,23)24)9-14(11-26-19)18-27-16-8-13(10-25-20(16)31-18)6-4-3-5-7-17(28)29/h8-12H,3-7H2,1-2H3,(H,28,29).
What are the key properties of 6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid has a molecular weight of 437.42 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid is sourced from PubChem (CID 70683794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).