3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine

C20H15F3N4O — CID 134806292

IUPAC3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine
SMILESCc1noc2c(NCc3cccnc3)cc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C20H15F3N4O/c1-12-18-19(28-27-12)17(25-11-13-4-3-7-24-10-13)9-16(26-18)14-5-2-6-15(8-14)20(21,22)23/h2-10H,11H2,1H3,(H,25,26)
InChIKeyKPXSNWZCDAPZHA-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.22
Rot. Bonds4

About 3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine

3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine (PubChem CID 134806292) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine
PubChem CID134806292
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine
SMILESCc1noc2c(NCc3cccnc3)cc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C20H15F3N4O/c1-12-18-19(28-27-12)17(25-11-13-4-3-7-24-10-13)9-16(26-18)14-5-2-6-15(8-14)20(21,22)23/h2-10H,11H2,1H3,(H,25,26)
InChIKeyKPXSNWZCDAPZHA-UHFFFAOYSA-N
XLogP5.22
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine?
The IUPAC name of 3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine (CID 134806292) is 3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for 3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine is Cc1noc2c(NCc3cccnc3)cc(-c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine?
The InChIKey is KPXSNWZCDAPZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-12-18-19(28-27-12)17(25-11-13-4-3-7-24-10-13)9-16(26-18)14-5-2-6-15(8-14)20(21,22)23/h2-10H,11H2,1H3,(H,25,26).
What are the key properties of 3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine?
3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine has a molecular weight of 384.36 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(pyridin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134806292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).