1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole

C28H28FN3O2S — CID 169012394

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)C(C)C)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C28H28FN3O2S/c1-18(2)35(33,34)31-16-25-27(20-7-5-4-6-8-20)28(25,17-31)24-14-21-15-30-32(26(21)13-19(24)3)23-11-9-22(29)10-12-23/h4-15,18,25,27H,16-17H2,1-3H3/t25-,27-,28+/m0/s1
InChIKeyPOZYJXAFNFKZCR-RZDMPUFOSA-N
MW489.62 g/mol
LogP5.18
Rot. Bonds5

About 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (PubChem CID 169012394) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
PubChem CID169012394
Molecular FormulaC28H28FN3O2S
Molecular Weight489.62 g/mol
Exact Mass489.19
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)C(C)C)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C28H28FN3O2S/c1-18(2)35(33,34)31-16-25-27(20-7-5-4-6-8-20)28(25,17-31)24-14-21-15-30-32(26(21)13-19(24)3)23-11-9-22(29)10-12-23/h4-15,18,25,27H,16-17H2,1-3H3/t25-,27-,28+/m0/s1
InChIKeyPOZYJXAFNFKZCR-RZDMPUFOSA-N
XLogP5.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 168961195
5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole
CID 168960894
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 170044799
1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 170044618
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(oxan-4-yl)methanone
CID 168960868
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone
CID 169012535
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone
CID 168960741
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 168960949
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 168961175
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 168960999
2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole
CID 168960897
[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168961067

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (CID 169012394) is 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(S(=O)(=O)C(C)C)C[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The InChIKey is POZYJXAFNFKZCR-RZDMPUFOSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c1-18(2)35(33,34)31-16-25-27(20-7-5-4-6-8-20)28(25,17-31)24-14-21-15-30-32(26(21)13-19(24)3)23-11-9-22(29)10-12-23/h4-15,18,25,27H,16-17H2,1-3H3/t25-,27-,28+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole has a molecular weight of 489.62 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is sourced from PubChem (CID 169012394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).