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

C30H25FN4O2S — CID 168961280

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cccnc3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C30H25FN4O2S/c1-20-14-28-22(16-33-35(28)24-11-9-23(31)10-12-24)15-26(20)30-19-34(38(36,37)25-8-5-13-32-17-25)18-27(30)29(30)21-6-3-2-4-7-21/h2-17,27,29H,18-19H2,1H3/t27-,29-,30+/m1/s1
InChIKeyPTIGGPNVCJGZPD-NNFJYWIMSA-N
MW524.62 g/mol
LogP5.22
Rot. Bonds5

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

1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (PubChem CID 168961280) has the molecular formula C30H25FN4O2S and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
PubChem CID168961280
Molecular FormulaC30H25FN4O2S
Molecular Weight524.62 g/mol
Exact Mass524.17
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cccnc3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C30H25FN4O2S/c1-20-14-28-22(16-33-35(28)24-11-9-23(31)10-12-24)15-26(20)30-19-34(38(36,37)25-8-5-13-32-17-25)18-27(30)29(30)21-6-3-2-4-7-21/h2-17,27,29H,18-19H2,1H3/t27-,29-,30+/m1/s1
InChIKeyPTIGGPNVCJGZPD-NNFJYWIMSA-N
XLogP5.22
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (CID 168961280) is 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cccnc3)C[C@@H]1[C@H]2c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The InChIKey is PTIGGPNVCJGZPD-NNFJYWIMSA-N. The full InChI is InChI=1S/C30H25FN4O2S/c1-20-14-28-22(16-33-35(28)24-11-9-23(31)10-12-24)15-26(20)30-19-34(38(36,37)25-8-5-13-32-17-25)18-27(30)29(30)21-6-3-2-4-7-21/h2-17,27,29H,18-19H2,1H3/t27-,29-,30+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole has a molecular weight of 524.62 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyridin-3-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is sourced from PubChem (CID 168961280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).