2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole

C25H22FN7O2S — CID 168961152

IUPAC2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CN(S(=O)c3cnn(C)n3)CC1C2c1ncco1
InChIInChI=1S/C25H22FN7O2S/c1-15-9-21-16(11-29-33(21)18-5-3-17(26)4-6-18)10-19(15)25-14-32(36(34)22-12-28-31(2)30-22)13-20(25)23(25)24-27-7-8-35-24/h3-12,20,23H,13-14H2,1-2H3
InChIKeyAQIYGXNEIBZIDB-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.28
Rot. Bonds5

About 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole

2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole (PubChem CID 168961152) has the molecular formula C25H22FN7O2S and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole
PubChem CID168961152
Molecular FormulaC25H22FN7O2S
Molecular Weight503.56 g/mol
Exact Mass503.15
IUPAC Name2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CN(S(=O)c3cnn(C)n3)CC1C2c1ncco1
InChIInChI=1S/C25H22FN7O2S/c1-15-9-21-16(11-29-33(21)18-5-3-17(26)4-6-18)10-19(15)25-14-32(36(34)22-12-28-31(2)30-22)13-20(25)23(25)24-27-7-8-35-24/h3-12,20,23H,13-14H2,1-2H3
InChIKeyAQIYGXNEIBZIDB-UHFFFAOYSA-N
XLogP3.28
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole?
The IUPAC name of 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole (CID 168961152) is 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole.
What is the SMILES notation for 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole?
The canonical SMILES for 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CN(S(=O)c3cnn(C)n3)CC1C2c1ncco1.
What is the InChIKey of 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole?
The InChIKey is AQIYGXNEIBZIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2S/c1-15-9-21-16(11-29-33(21)18-5-3-17(26)4-6-18)10-19(15)25-14-32(36(34)22-12-28-31(2)30-22)13-20(25)23(25)24-27-7-8-35-24/h3-12,20,23H,13-14H2,1-2H3.
What are the key properties of 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole?
2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole has a molecular weight of 503.56 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfinyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole is sourced from PubChem (CID 168961152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).