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

C33H25FN4O — CID 168960934

IUPAC3-[(1S,5R,6S)-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)c3cccc(C#N)c3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C33H25FN4O/c1-21-14-30-25(18-36-38(30)27-12-10-26(34)11-13-27)16-28(21)33-20-37(32(39)24-9-5-6-22(15-24)17-35)19-29(33)31(33)23-7-3-2-4-8-23/h2-16,18,29,31H,19-20H2,1H3/t29-,31-,33+/m1/s1
InChIKeyORPAGXQVHAUENI-MQCKJSQQSA-N
MW512.59 g/mol
LogP6.15
Rot. Bonds4

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

3-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile (PubChem CID 168960934) has the molecular formula C33H25FN4O and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile
PubChem CID168960934
Molecular FormulaC33H25FN4O
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC Name3-[(1S,5R,6S)-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)c3cccc(C#N)c3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C33H25FN4O/c1-21-14-30-25(18-36-38(30)27-12-10-26(34)11-13-27)16-28(21)33-20-37(32(39)24-9-5-6-22(15-24)17-35)19-29(33)31(33)23-7-3-2-4-8-23/h2-16,18,29,31H,19-20H2,1H3/t29-,31-,33+/m1/s1
InChIKeyORPAGXQVHAUENI-MQCKJSQQSA-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 3-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
The IUPAC name of 3-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile (CID 168960934) is 3-[(1S,5R,6S)-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 3-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
The canonical SMILES for 3-[(1S,5R,6S)-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)c3cccc(C#N)c3)C[C@@H]1[C@H]2c1ccccc1.
What is the InChIKey of 3-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
The InChIKey is ORPAGXQVHAUENI-MQCKJSQQSA-N. The full InChI is InChI=1S/C33H25FN4O/c1-21-14-30-25(18-36-38(30)27-12-10-26(34)11-13-27)16-28(21)33-20-37(32(39)24-9-5-6-22(15-24)17-35)19-29(33)31(33)23-7-3-2-4-8-23/h2-16,18,29,31H,19-20H2,1H3/t29-,31-,33+/m1/s1.
What are the key properties of 3-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile?
3-[(1S,5R,6S)-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 3-[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzonitrile is sourced from PubChem (CID 168960934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).