OKPJOXNUMIIFMD-UHFFFAOYSA-N

C22H17ClF2N4O — CID 86709763

IUPAC3-(6-chloropyrazin-2-yl)-5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazole
SMILESFc1cccc(F)c1-c1ccc2c(c1)c(-c1cncc(Cl)n1)nn2C1CCCCO1
InChIInChI=1S/C22H17ClF2N4O/c23-19-12-26-11-17(27-19)22-14-10-13(21-15(24)4-3-5-16(21)25)7-8-18(14)29(28-22)20-6-1-2-9-30-20/h3-5,7-8,10-12,20H,1-2,6,9H2
InChIKeyOKPJOXNUMIIFMD-UHFFFAOYSA-N
MW426.85 g/mol
LogP5.79
Rot. Bonds3

About OKPJOXNUMIIFMD-UHFFFAOYSA-N

OKPJOXNUMIIFMD-UHFFFAOYSA-N (PubChem CID 86709763) has the molecular formula C22H17ClF2N4O and a molecular weight of 426.85 g/mol. Its IUPAC name is 3-(6-chloropyrazin-2-yl)-5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazole.

Molecular Properties

Compound NameOKPJOXNUMIIFMD-UHFFFAOYSA-N
PubChem CID86709763
Molecular FormulaC22H17ClF2N4O
Molecular Weight426.85 g/mol
Exact Mass426.11
IUPAC Name3-(6-chloropyrazin-2-yl)-5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazole
SMILESFc1cccc(F)c1-c1ccc2c(c1)c(-c1cncc(Cl)n1)nn2C1CCCCO1
InChIInChI=1S/C22H17ClF2N4O/c23-19-12-26-11-17(27-19)22-14-10-13(21-15(24)4-3-5-16(21)25)7-8-18(14)29(28-22)20-6-1-2-9-30-20/h3-5,7-8,10-12,20H,1-2,6,9H2
InChIKeyOKPJOXNUMIIFMD-UHFFFAOYSA-N
XLogP5.79
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of OKPJOXNUMIIFMD-UHFFFAOYSA-N?
The IUPAC name of OKPJOXNUMIIFMD-UHFFFAOYSA-N (CID 86709763) is 3-(6-chloropyrazin-2-yl)-5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazole.
What is the SMILES notation for OKPJOXNUMIIFMD-UHFFFAOYSA-N?
The canonical SMILES for OKPJOXNUMIIFMD-UHFFFAOYSA-N is Fc1cccc(F)c1-c1ccc2c(c1)c(-c1cncc(Cl)n1)nn2C1CCCCO1.
What is the InChIKey of OKPJOXNUMIIFMD-UHFFFAOYSA-N?
The InChIKey is OKPJOXNUMIIFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O/c23-19-12-26-11-17(27-19)22-14-10-13(21-15(24)4-3-5-16(21)25)7-8-18(14)29(28-22)20-6-1-2-9-30-20/h3-5,7-8,10-12,20H,1-2,6,9H2.
What are the key properties of OKPJOXNUMIIFMD-UHFFFAOYSA-N?
OKPJOXNUMIIFMD-UHFFFAOYSA-N has a molecular weight of 426.85 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for OKPJOXNUMIIFMD-UHFFFAOYSA-N is sourced from PubChem (CID 86709763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).