4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

C33H33F2N5O2 — CID 135339748

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)CCn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C33H33F2N5O2/c1-33(2,42)9-10-39-31-16-30(35)28(12-22(31)18-38-39)26-8-5-20(11-27(26)19-3-4-21(17-36)29(34)13-19)32(41)40-24-6-7-25(40)15-23(37)14-24/h3-5,8,11-13,16,18,23-25,42H,6-7,9-10,14-15,37H2,1-2H3
InChIKeyBXBCCOILQDYDHX-UHFFFAOYSA-N
MW569.66 g/mol
LogP5.78
Rot. Bonds6

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339748) has the molecular formula C33H33F2N5O2 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339748
Molecular FormulaC33H33F2N5O2
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)CCn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C33H33F2N5O2/c1-33(2,42)9-10-39-31-16-30(35)28(12-22(31)18-38-39)26-8-5-20(11-27(26)19-3-4-21(17-36)29(34)13-19)32(41)40-24-6-7-25(40)15-23(37)14-24/h3-5,8,11-13,16,18,23-25,42H,6-7,9-10,14-15,37H2,1-2H3
InChIKeyBXBCCOILQDYDHX-UHFFFAOYSA-N
XLogP5.78
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
CID 134304077
3-[[4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304129
3-[[4-[3-Methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304131
3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304136
3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid
CID 134304142
3-[[4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]butyl]benzoyl]amino]propanoic acid
CID 134304177
3-[[4-[(1S)-3-methyl-1-[4-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-2-yl]butyl]benzoyl]amino]propanoic acid
CID 134304234
3-[[4-[3-Methyl-1-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134309610
US10723742, Example 239
CID 135339355
US10723742, Example 146
CID 135339363
US10723742, Example 262
CID 135339367
US10723742, Example 161
CID 135339371

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339748) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)CCn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is BXBCCOILQDYDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O2/c1-33(2,42)9-10-39-31-16-30(35)28(12-22(31)18-38-39)26-8-5-20(11-27(26)19-3-4-21(17-36)29(34)13-19)32(41)40-24-6-7-25(40)15-23(37)14-24/h3-5,8,11-13,16,18,23-25,42H,6-7,9-10,14-15,37H2,1-2H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 569.66 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).