[(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone

C31H25FN4O — CID 168960892

IUPAC[(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccccc3)C[C@@H]1[C@H]2c1cccnc1
InChIInChI=1S/C31H25FN4O/c1-20-14-28-23(17-34-36(28)25-11-9-24(32)10-12-25)15-26(20)31-19-35(30(37)21-6-3-2-4-7-21)18-27(31)29(31)22-8-5-13-33-16-22/h2-17,27,29H,18-19H2,1H3/t27-,29-,31+/m1/s1
InChIKeyAHYXOYLIOFUZGQ-BAAXXLTASA-N
MW488.57 g/mol
LogP5.68
Rot. Bonds4

About [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone

[(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone (PubChem CID 168960892) has the molecular formula C31H25FN4O and a molecular weight of 488.57 g/mol. Its IUPAC name is [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
PubChem CID168960892
Molecular FormulaC31H25FN4O
Molecular Weight488.57 g/mol
Exact Mass488.20
IUPAC Name[(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccccc3)C[C@@H]1[C@H]2c1cccnc1
InChIInChI=1S/C31H25FN4O/c1-20-14-28-23(17-34-36(28)25-11-9-24(32)10-12-25)15-26(20)31-19-35(30(37)21-6-3-2-4-7-21)18-27(31)29(31)22-8-5-13-33-16-22/h2-17,27,29H,18-19H2,1H3/t27-,29-,31+/m1/s1
InChIKeyAHYXOYLIOFUZGQ-BAAXXLTASA-N
XLogP5.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone?
The IUPAC name of [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone (CID 168960892) is [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone.
What is the SMILES notation for [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone?
The canonical SMILES for [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(C(=O)c3ccccc3)C[C@@H]1[C@H]2c1cccnc1.
What is the InChIKey of [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone?
The InChIKey is AHYXOYLIOFUZGQ-BAAXXLTASA-N. The full InChI is InChI=1S/C31H25FN4O/c1-20-14-28-23(17-34-36(28)25-11-9-24(32)10-12-25)15-26(20)31-19-35(30(37)21-6-3-2-4-7-21)18-27(31)29(31)22-8-5-13-33-16-22/h2-17,27,29H,18-19H2,1H3/t27-,29-,31+/m1/s1.
What are the key properties of [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone?
[(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone has a molecular weight of 488.57 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone is sourced from PubChem (CID 168960892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).