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

C29H29FN4O2S — CID 168961195

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)N3CCCC3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C29H29FN4O2S/c1-20-15-27-22(17-31-34(27)24-11-9-23(30)10-12-24)16-25(20)29-19-33(37(35,36)32-13-5-6-14-32)18-26(29)28(29)21-7-3-2-4-8-21/h2-4,7-12,15-17,26,28H,5-6,13-14,18-19H2,1H3/t26-,28-,29+/m1/s1
InChIKeyPENOGWYOWURXCS-CMYDWJSCSA-N
MW516.64 g/mol
LogP4.78
Rot. Bonds5

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

1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (PubChem CID 168961195) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-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-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
PubChem CID168961195
Molecular FormulaC29H29FN4O2S
Molecular Weight516.64 g/mol
Exact Mass516.20
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)N3CCCC3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C29H29FN4O2S/c1-20-15-27-22(17-31-34(27)24-11-9-23(30)10-12-24)16-25(20)29-19-33(37(35,36)32-13-5-6-14-32)18-26(29)28(29)21-7-3-2-4-8-21/h2-4,7-12,15-17,26,28H,5-6,13-14,18-19H2,1H3/t26-,28-,29+/m1/s1
InChIKeyPENOGWYOWURXCS-CMYDWJSCSA-N
XLogP4.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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-pyrrolidin-1-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-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (CID 168961195) is 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)N3CCCC3)C[C@@H]1[C@H]2c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The InChIKey is PENOGWYOWURXCS-CMYDWJSCSA-N. The full InChI is InChI=1S/C29H29FN4O2S/c1-20-15-27-22(17-31-34(27)24-11-9-23(30)10-12-24)16-25(20)29-19-33(37(35,36)32-13-5-6-14-32)18-26(29)28(29)21-7-3-2-4-8-21/h2-4,7-12,15-17,26,28H,5-6,13-14,18-19H2,1H3/t26-,28-,29+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole has a molecular weight of 516.64 g/mol, XLogP of 4.78, 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-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is sourced from PubChem (CID 168961195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).