4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

C31H29F2N5O2 — CID 135339670

IUPAC4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C31H29F2N5O2/c1-31(2,40)16-37-29-13-26(33)24(10-20(29)15-36-37)22-7-5-18(30(39)38-21-6-8-28(38)27(35)12-21)9-23(22)17-3-4-19(14-34)25(32)11-17/h3-5,7,9-11,13,15,21,27-28,40H,6,8,12,16,35H2,1-2H3/t21-,27+,28+/m1/s1
InChIKeyFNEFBBYKZIYVRM-MHWRTBLVSA-N
MW541.60 g/mol
LogP5.00
Rot. Bonds5

About 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339670) has the molecular formula C31H29F2N5O2 and a molecular weight of 541.60 g/mol. Its IUPAC name is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339670
Molecular FormulaC31H29F2N5O2
Molecular Weight541.60 g/mol
Exact Mass541.23
IUPAC Name4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C31H29F2N5O2/c1-31(2,40)16-37-29-13-26(33)24(10-20(29)15-36-37)22-7-5-18(30(39)38-21-6-8-28(38)27(35)12-21)9-23(22)17-3-4-19(14-34)25(32)11-17/h3-5,7,9-11,13,15,21,27-28,40H,6,8,12,16,35H2,1-2H3/t21-,27+,28+/m1/s1
InChIKeyFNEFBBYKZIYVRM-MHWRTBLVSA-N
XLogP5.00
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339670) is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is FNEFBBYKZIYVRM-MHWRTBLVSA-N. The full InChI is InChI=1S/C31H29F2N5O2/c1-31(2,40)16-37-29-13-26(33)24(10-20(29)15-36-37)22-7-5-18(30(39)38-21-6-8-28(38)27(35)12-21)9-23(22)17-3-4-19(14-34)25(32)11-17/h3-5,7,9-11,13,15,21,27-28,40H,6,8,12,16,35H2,1-2H3/t21-,27+,28+/m1/s1.
What are the key properties of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 541.60 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).