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

C28H27FN4O2S — CID 168960800

IUPAC5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)N3CCC3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C28H27FN4O2S/c1-19-14-26-21(16-30-33(26)23-10-8-22(29)9-11-23)15-24(19)28-18-32(36(34,35)31-12-5-13-31)17-25(28)27(28)20-6-3-2-4-7-20/h2-4,6-11,14-16,25,27H,5,12-13,17-18H2,1H3/t25-,27-,28+/m1/s1
InChIKeyPOEKQWUEWCQUMM-KZQOYIJHSA-N
MW502.62 g/mol
LogP4.39
Rot. Bonds5

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

5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168960800) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is 5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID168960800
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC Name5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)N3CCC3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C28H27FN4O2S/c1-19-14-26-21(16-30-33(26)23-10-8-22(29)9-11-23)15-24(19)28-18-32(36(34,35)31-12-5-13-31)17-25(28)27(28)20-6-3-2-4-7-20/h2-4,6-11,14-16,25,27H,5,12-13,17-18H2,1H3/t25-,27-,28+/m1/s1
InChIKeyPOEKQWUEWCQUMM-KZQOYIJHSA-N
XLogP4.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]methanesulfonamide
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N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]cyclopropanesulfonamide
CID 59251186
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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168960800) is 5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)N3CCC3)C[C@@H]1[C@H]2c1ccccc1.
What is the InChIKey of 5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is POEKQWUEWCQUMM-KZQOYIJHSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-19-14-26-21(16-30-33(26)23-10-8-22(29)9-11-23)15-24(19)28-18-32(36(34,35)31-12-5-13-31)17-25(28)27(28)20-6-3-2-4-7-20/h2-4,6-11,14-16,25,27H,5,12-13,17-18H2,1H3/t25-,27-,28+/m1/s1.
What are the key properties of 5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 502.62 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R,6S)-3-(azetidin-1-ylsulfonyl)-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168960800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).