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

C29H24FN5 — CID 168960900

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(c3ncccn3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C29H24FN5/c1-19-14-26-21(16-33-35(26)23-10-8-22(30)9-11-23)15-24(19)29-18-34(28-31-12-5-13-32-28)17-25(29)27(29)20-6-3-2-4-7-20/h2-16,25,27H,17-18H2,1H3/t25-,27-,29+/m1/s1
InChIKeyMDHZXQCWXWHYOW-NLFWHDTNSA-N
MW461.54 g/mol
LogP5.43
Rot. Bonds4

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

1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (PubChem CID 168960900) has the molecular formula C29H24FN5 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
PubChem CID168960900
Molecular FormulaC29H24FN5
Molecular Weight461.54 g/mol
Exact Mass461.20
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(c3ncccn3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C29H24FN5/c1-19-14-26-21(16-33-35(26)23-10-8-22(30)9-11-23)15-24(19)29-18-34(28-31-12-5-13-32-28)17-25(29)27(29)20-6-3-2-4-7-20/h2-16,25,27H,17-18H2,1H3/t25-,27-,29+/m1/s1
InChIKeyMDHZXQCWXWHYOW-NLFWHDTNSA-N
XLogP5.43
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 9910451
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CID 11581252
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CID 71666369
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CID 52942395
CID 52942395
CID 71508712
CID 71508712
CID 54672929
CID 54672929
CID 141370282
CID 141370282
CID 141370328
CID 141370328
CID 168285521
CID 168285521
CID 118687700
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CID 118732801

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole (CID 168960900) is 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(c3ncccn3)C[C@@H]1[C@H]2c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
The InChIKey is MDHZXQCWXWHYOW-NLFWHDTNSA-N. The full InChI is InChI=1S/C29H24FN5/c1-19-14-26-21(16-33-35(26)23-10-8-22(30)9-11-23)15-24(19)29-18-34(28-31-12-5-13-32-28)17-25(29)27(29)20-6-3-2-4-7-20/h2-16,25,27H,17-18H2,1H3/t25-,27-,29+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole has a molecular weight of 461.54 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]indazole is sourced from PubChem (CID 168960900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).