2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile

C33H25FN4O — CID 168960911

IUPAC2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)c3ccccc3C#N)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C33H25FN4O/c1-21-15-30-24(18-36-38(30)26-13-11-25(34)12-14-26)16-28(21)33-20-37(32(39)27-10-6-5-9-23(27)17-35)19-29(33)31(33)22-7-3-2-4-8-22/h2-16,18,29,31H,19-20H2,1H3/t29-,31-,33+/m0/s1
InChIKeyRBOMDNTZZYPVAL-FXFVSWTPSA-N
MW512.59 g/mol
LogP6.15
Rot. Bonds4

About 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile

2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile (PubChem CID 168960911) has the molecular formula C33H25FN4O and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile
PubChem CID168960911
Molecular FormulaC33H25FN4O
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC Name2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)c3ccccc3C#N)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C33H25FN4O/c1-21-15-30-24(18-36-38(30)26-13-11-25(34)12-14-26)16-28(21)33-20-37(32(39)27-10-6-5-9-23(27)17-35)19-29(33)31(33)22-7-3-2-4-8-22/h2-16,18,29,31H,19-20H2,1H3/t29-,31-,33+/m0/s1
InChIKeyRBOMDNTZZYPVAL-FXFVSWTPSA-N
XLogP6.15
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
The IUPAC name of 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile (CID 168960911) is 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
The canonical SMILES for 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)c3ccccc3C#N)C[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
The InChIKey is RBOMDNTZZYPVAL-FXFVSWTPSA-N. The full InChI is InChI=1S/C33H25FN4O/c1-21-15-30-24(18-36-38(30)26-13-11-25(34)12-14-26)16-28(21)33-20-37(32(39)27-10-6-5-9-23(27)17-35)19-29(33)31(33)22-7-3-2-4-8-22/h2-16,18,29,31H,19-20H2,1H3/t29-,31-,33+/m0/s1.
What are the key properties of 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile has a molecular weight of 512.59 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile is sourced from PubChem (CID 168960911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).