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

C25H22FN7O3S — CID 168961165

IUPAC2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@H]1[C@@H]2c1ncco1
InChIInChI=1S/C25H22FN7O3S/c1-15-9-21-16(11-29-33(21)18-5-3-17(26)4-6-18)10-19(15)25-14-32(37(34,35)22-12-28-31(2)30-22)13-20(25)23(25)24-27-7-8-36-24/h3-12,20,23H,13-14H2,1-2H3/t20-,23+,25+/m0/s1
InChIKeyOPWAIXIVNGTGJY-QUURXOELSA-N
MW519.56 g/mol
LogP2.95
Rot. Bonds5

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

2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole (PubChem CID 168961165) has the molecular formula C25H22FN7O3S and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole
PubChem CID168961165
Molecular FormulaC25H22FN7O3S
Molecular Weight519.56 g/mol
Exact Mass519.15
IUPAC Name2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@H]1[C@@H]2c1ncco1
InChIInChI=1S/C25H22FN7O3S/c1-15-9-21-16(11-29-33(21)18-5-3-17(26)4-6-18)10-19(15)25-14-32(37(34,35)22-12-28-31(2)30-22)13-20(25)23(25)24-27-7-8-36-24/h3-12,20,23H,13-14H2,1-2H3/t20-,23+,25+/m0/s1
InChIKeyOPWAIXIVNGTGJY-QUURXOELSA-N
XLogP2.95
TPSA111.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole?
The IUPAC name of 2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole (CID 168961165) is 2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole.
What is the SMILES notation for 2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole?
The canonical SMILES for 2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)c3cnn(C)n3)C[C@H]1[C@@H]2c1ncco1.
What is the InChIKey of 2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole?
The InChIKey is OPWAIXIVNGTGJY-QUURXOELSA-N. The full InChI is InChI=1S/C25H22FN7O3S/c1-15-9-21-16(11-29-33(21)18-5-3-17(26)4-6-18)10-19(15)25-14-32(37(34,35)22-12-28-31(2)30-22)13-20(25)23(25)24-27-7-8-36-24/h3-12,20,23H,13-14H2,1-2H3/t20-,23+,25+/m0/s1.
What are the key properties of 2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole?
2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole has a molecular weight of 519.56 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-oxazole is sourced from PubChem (CID 168961165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).