5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride

C19H16ClF3N4O2 — CID 157416175

IUPAC5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cc(-c2nc(-c3ccnc4[nH]ccc34)no2)ccc1OC(C)C(F)(F)F.Cl
InChIInChI=1S/C19H15F3N4O2.ClH/c1-10-9-12(3-4-15(10)27-11(2)19(20,21)22)18-25-17(26-28-18)14-6-8-24-16-13(14)5-7-23-16;/h3-9,11H,1-2H3,(H,23,24);1H
InChIKeyQNPGFAVYASKLPD-UHFFFAOYSA-N
MW424.81 g/mol
LogP5.34
Rot. Bonds4

About 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride

5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 157416175) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID157416175
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Name5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cc(-c2nc(-c3ccnc4[nH]ccc34)no2)ccc1OC(C)C(F)(F)F.Cl
InChIInChI=1S/C19H15F3N4O2.ClH/c1-10-9-12(3-4-15(10)27-11(2)19(20,21)22)18-25-17(26-28-18)14-6-8-24-16-13(14)5-7-23-16;/h3-9,11H,1-2H3,(H,23,24);1H
InChIKeyQNPGFAVYASKLPD-UHFFFAOYSA-N
XLogP5.34
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.81
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

5-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
CID 162311584
4-[3-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1H-pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridine
CID 141258113
3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 162330110
methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate
CID 59214226
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
CID 162340598
5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740
N-(pyridin-2-ylmethyl)-2-[4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetamide;hydrochloride
CID 86628813
methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate
CID 59214238
5-[(1R,2R)-2-ethylcyclopropyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole
CID 146092130
3-(3-methylimidazo[1,2-a]pyridin-7-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214353
3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214359
3-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 172853603

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride (CID 157416175) is 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride is Cc1cc(-c2nc(-c3ccnc4[nH]ccc34)no2)ccc1OC(C)C(F)(F)F.Cl.
What is the InChIKey of 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is QNPGFAVYASKLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2.ClH/c1-10-9-12(3-4-15(10)27-11(2)19(20,21)22)18-25-17(26-28-18)14-6-8-24-16-13(14)5-7-23-16;/h3-9,11H,1-2H3,(H,23,24);1H.
What are the key properties of 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride?
5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 424.81 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 157416175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).