1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole

C31H27FN4 — CID 168960804

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(Cc3ccccn3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C31H27FN4/c1-21-15-29-23(17-34-36(29)26-12-10-24(32)11-13-26)16-27(21)31-20-35(18-25-9-5-6-14-33-25)19-28(31)30(31)22-7-3-2-4-8-22/h2-17,28,30H,18-20H2,1H3/t28-,30-,31+/m0/s1
InChIKeyKJQRIODEJJXNFM-LHGWWSMPSA-N
MW474.58 g/mol
LogP6.04
Rot. Bonds5

About 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole (PubChem CID 168960804) has the molecular formula C31H27FN4 and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
PubChem CID168960804
Molecular FormulaC31H27FN4
Molecular Weight474.58 g/mol
Exact Mass474.22
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(Cc3ccccn3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C31H27FN4/c1-21-15-29-23(17-34-36(29)26-12-10-24(32)11-13-26)16-27(21)31-20-35(18-25-9-5-6-14-33-25)19-28(31)30(31)22-7-3-2-4-8-22/h2-17,28,30H,18-20H2,1H3/t28-,30-,31+/m0/s1
InChIKeyKJQRIODEJJXNFM-LHGWWSMPSA-N
XLogP6.04
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole (CID 168960804) is 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(Cc3ccccn3)C[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The InChIKey is KJQRIODEJJXNFM-LHGWWSMPSA-N. The full InChI is InChI=1S/C31H27FN4/c1-21-15-29-23(17-34-36(29)26-12-10-24(32)11-13-26)16-27(21)31-20-35(18-25-9-5-6-14-33-25)19-28(31)30(31)22-7-3-2-4-8-22/h2-17,28,30H,18-20H2,1H3/t28-,30-,31+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole has a molecular weight of 474.58 g/mol, XLogP of 6.04, 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-[(1R,5S,6R)-6-phenyl-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole is sourced from PubChem (CID 168960804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).