N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid

C15H11ClF3N3O4 — CID 56587819

IUPACN-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2noc3cccnc23)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C13H10ClN3O2.C2HF3O2/c1-18-11-7-8(4-5-9(11)14)16-13-12-10(19-17-13)3-2-6-15-12;3-2(4,5)1(6)7/h2-7H,1H3,(H,16,17);(H,6,7)
InChIKeySSZIEGLUOFWLLU-UHFFFAOYSA-N
MW389.72 g/mol
LogP4.26
Rot. Bonds3

About N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid

N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 56587819) has the molecular formula C15H11ClF3N3O4 and a molecular weight of 389.72 g/mol. Its IUPAC name is N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID56587819
Molecular FormulaC15H11ClF3N3O4
Molecular Weight389.72 g/mol
Exact Mass389.04
IUPAC NameN-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2noc3cccnc23)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C13H10ClN3O2.C2HF3O2/c1-18-11-7-8(4-5-9(11)14)16-13-12-10(19-17-13)3-2-6-15-12;3-2(4,5)1(6)7/h2-7H,1H3,(H,16,17);(H,6,7)
InChIKeySSZIEGLUOFWLLU-UHFFFAOYSA-N
XLogP4.26
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 56587819) is N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid is COc1cc(Nc2noc3cccnc23)ccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SSZIEGLUOFWLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2.C2HF3O2/c1-18-11-7-8(4-5-9(11)14)16-13-12-10(19-17-13)3-2-6-15-12;3-2(4,5)1(6)7/h2-7H,1H3,(H,16,17);(H,6,7).
What are the key properties of N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid?
N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 389.72 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methoxyphenyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56587819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).