1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole

C30H24F2N4O2S — CID 168961166

IUPAC1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)c3cncc(F)c3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C30H24F2N4O2S/c1-19-11-28-21(14-34-36(28)24-9-7-22(31)8-10-24)12-26(19)30-18-35(39(37,38)25-13-23(32)15-33-16-25)17-27(30)29(30)20-5-3-2-4-6-20/h2-16,27,29H,17-18H2,1H3/t27-,29-,30+/m0/s1
InChIKeyXKQAWGYQFHWGPN-LOAGWBBBSA-N
MW542.61 g/mol
LogP5.36
Rot. Bonds5

About 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole

1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole (PubChem CID 168961166) has the molecular formula C30H24F2N4O2S and a molecular weight of 542.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole
PubChem CID168961166
Molecular FormulaC30H24F2N4O2S
Molecular Weight542.61 g/mol
Exact Mass542.16
IUPAC Name1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)c3cncc(F)c3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C30H24F2N4O2S/c1-19-11-28-21(14-34-36(28)24-9-7-22(31)8-10-24)12-26(19)30-18-35(39(37,38)25-13-23(32)15-33-16-25)17-27(30)29(30)20-5-3-2-4-6-20/h2-16,27,29H,17-18H2,1H3/t27-,29-,30+/m0/s1
InChIKeyXKQAWGYQFHWGPN-LOAGWBBBSA-N
XLogP5.36
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole?
The IUPAC name of 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole (CID 168961166) is 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole?
The canonical SMILES for 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)c3cncc(F)c3)C[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole?
The InChIKey is XKQAWGYQFHWGPN-LOAGWBBBSA-N. The full InChI is InChI=1S/C30H24F2N4O2S/c1-19-11-28-21(14-34-36(28)24-9-7-22(31)8-10-24)12-26(19)30-18-35(39(37,38)25-13-23(32)15-33-16-25)17-27(30)29(30)20-5-3-2-4-6-20/h2-16,27,29H,17-18H2,1H3/t27-,29-,30+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole?
1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole has a molecular weight of 542.61 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[(1R,5S,6R)-3-[(5-fluoro-3-pyridinyl)sulfonyl]-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-6-methylindazole is sourced from PubChem (CID 168961166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).