1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol

C28H25FN6O — CID 171599978

IUPAC1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol
SMILESC=C(O)C1[C@H]2CN(c3ccc(-n4nc(-c5cccc6nn(C)c(F)c56)c5cccc(C)c54)cn3)C[C@@H]12
InChIInChI=1S/C28H25FN6O/c1-15-6-4-8-19-26(18-7-5-9-22-25(18)28(29)33(3)31-22)32-35(27(15)19)17-10-11-23(30-12-17)34-13-20-21(14-34)24(20)16(2)36/h4-12,20-21,24,36H,2,13-14H2,1,3H3/t20-,21+,24?
InChIKeyZVELHVHPFXCLDD-SVGJNIJCSA-N
MW480.55 g/mol
LogP5.18
Rot. Bonds4

About 1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol

1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol (PubChem CID 171599978) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol.

Molecular Properties

Compound Name1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol
PubChem CID171599978
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol
SMILESC=C(O)C1[C@H]2CN(c3ccc(-n4nc(-c5cccc6nn(C)c(F)c56)c5cccc(C)c54)cn3)C[C@@H]12
InChIInChI=1S/C28H25FN6O/c1-15-6-4-8-19-26(18-7-5-9-22-25(18)28(29)33(3)31-22)32-35(27(15)19)17-10-11-23(30-12-17)34-13-20-21(14-34)24(20)16(2)36/h4-12,20-21,24,36H,2,13-14H2,1,3H3/t20-,21+,24?
InChIKeyZVELHVHPFXCLDD-SVGJNIJCSA-N
XLogP5.18
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol?
The IUPAC name of 1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol (CID 171599978) is 1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol.
What is the SMILES notation for 1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol?
The canonical SMILES for 1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol is C=C(O)C1[C@H]2CN(c3ccc(-n4nc(-c5cccc6nn(C)c(F)c56)c5cccc(C)c54)cn3)C[C@@H]12.
What is the InChIKey of 1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol?
The InChIKey is ZVELHVHPFXCLDD-SVGJNIJCSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-15-6-4-8-19-26(18-7-5-9-22-25(18)28(29)33(3)31-22)32-35(27(15)19)17-10-11-23(30-12-17)34-13-20-21(14-34)24(20)16(2)36/h4-12,20-21,24,36H,2,13-14H2,1,3H3/t20-,21+,24?.
What are the key properties of 1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol?
1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol has a molecular weight of 480.55 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[5-[3-(3-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethenol is sourced from PubChem (CID 171599978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).