2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile

C19H13F2N6O- — CID 170935967

IUPAC2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile
SMILES[CH2-]C(F)(F)CNc1ccc(-c2nnc(-c3ccc4[nH]ncc4c3)o2)cc1C#N
InChIInChI=1S/C19H13F2N6O/c1-19(20,21)10-23-15-4-2-11(6-13(15)8-22)17-26-27-18(28-17)12-3-5-16-14(7-12)9-24-25-16/h2-7,9,23H,1,10H2,(H,24,25)/q-1
InChIKeyXQRCRTSOZSOCQE-UHFFFAOYSA-N
MW379.35 g/mol
LogP4.03
Rot. Bonds5

About 2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile

2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 170935967) has the molecular formula C19H13F2N6O- and a molecular weight of 379.35 g/mol. Its IUPAC name is 2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID170935967
Molecular FormulaC19H13F2N6O-
Molecular Weight379.35 g/mol
Exact Mass379.11
IUPAC Name2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile
SMILES[CH2-]C(F)(F)CNc1ccc(-c2nnc(-c3ccc4[nH]ncc4c3)o2)cc1C#N
InChIInChI=1S/C19H13F2N6O/c1-19(20,21)10-23-15-4-2-11(6-13(15)8-22)17-26-27-18(28-17)12-3-5-16-14(7-12)9-24-25-16/h2-7,9,23H,1,10H2,(H,24,25)/q-1
InChIKeyXQRCRTSOZSOCQE-UHFFFAOYSA-N
XLogP4.03
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile (CID 170935967) is 2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile is [CH2-]C(F)(F)CNc1ccc(-c2nnc(-c3ccc4[nH]ncc4c3)o2)cc1C#N.
What is the InChIKey of 2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is XQRCRTSOZSOCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N6O/c1-19(20,21)10-23-15-4-2-11(6-13(15)8-22)17-26-27-18(28-17)12-3-5-16-14(7-12)9-24-25-16/h2-7,9,23H,1,10H2,(H,24,25)/q-1.
What are the key properties of 2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile?
2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 379.35 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropylamino)-5-[5-(1H-indazol-5-yl)-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 170935967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).