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

C32H24FN5O — CID 168960788

IUPAC2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]pyridine-4-carbonitrile
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)c3cc(C#N)ccn3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C32H24FN5O/c1-20-13-29-23(17-36-38(29)25-9-7-24(33)8-10-25)15-26(20)32-19-37(31(39)28-14-21(16-34)11-12-35-28)18-27(32)30(32)22-5-3-2-4-6-22/h2-15,17,27,30H,18-19H2,1H3/t27-,30-,32+/m0/s1
InChIKeyBDGBLPLMFYNJEL-OCUZPWFOSA-N
MW513.58 g/mol
LogP5.55
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]pyridine-4-carbonitrile

2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]pyridine-4-carbonitrile (PubChem CID 168960788) has the molecular formula C32H24FN5O and a molecular weight of 513.58 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]pyridine-4-carbonitrile.

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]pyridine-4-carbonitrile
PubChem CID168960788
Molecular FormulaC32H24FN5O
Molecular Weight513.58 g/mol
Exact Mass513.20
IUPAC Name2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]pyridine-4-carbonitrile
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)c3cc(C#N)ccn3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C32H24FN5O/c1-20-13-29-23(17-36-38(29)25-9-7-24(33)8-10-25)15-26(20)32-19-37(31(39)28-14-21(16-34)11-12-35-28)18-27(32)30(32)22-5-3-2-4-6-22/h2-15,17,27,30H,18-19H2,1H3/t27-,30-,32+/m0/s1
InChIKeyBDGBLPLMFYNJEL-OCUZPWFOSA-N
XLogP5.55
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]pyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pyridine-4-carbonitrile?
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]pyridine-4-carbonitrile (CID 168960788) is 2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]pyridine-4-carbonitrile.
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]pyridine-4-carbonitrile?
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]pyridine-4-carbonitrile is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)c3cc(C#N)ccn3)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]pyridine-4-carbonitrile?
The InChIKey is BDGBLPLMFYNJEL-OCUZPWFOSA-N. The full InChI is InChI=1S/C32H24FN5O/c1-20-13-29-23(17-36-38(29)25-9-7-24(33)8-10-25)15-26(20)32-19-37(31(39)28-14-21(16-34)11-12-35-28)18-27(32)30(32)22-5-3-2-4-6-22/h2-15,17,27,30H,18-19H2,1H3/t27-,30-,32+/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]pyridine-4-carbonitrile?
2-[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]pyridine-4-carbonitrile has a molecular weight of 513.58 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]pyridine-4-carbonitrile is sourced from PubChem (CID 168960788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).