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

C30H27BrF2N6O2 — CID 135339408

IUPAC4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1nnc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(Br)c21
InChIInChI=1S/C30H27BrF2N6O2/c1-30(2,41)14-38-28-24(36-37-38)12-21(27(33)26(28)31)19-7-5-16(29(40)39-18-6-8-25(39)23(35)11-18)9-20(19)15-3-4-17(13-34)22(32)10-15/h3-5,7,9-10,12,18,23,25,41H,6,8,11,14,35H2,1-2H3/t18-,23+,25+/m1/s1
InChIKeyBALNFYBTXFLMEH-DPQOWFAMSA-N
MW621.49 g/mol
LogP5.15
Rot. Bonds5

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

4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339408) has the molecular formula C30H27BrF2N6O2 and a molecular weight of 621.49 g/mol. Its IUPAC name is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339408
Molecular FormulaC30H27BrF2N6O2
Molecular Weight621.49 g/mol
Exact Mass620.13
IUPAC Name4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1nnc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(Br)c21
InChIInChI=1S/C30H27BrF2N6O2/c1-30(2,41)14-38-28-24(36-37-38)12-21(27(33)26(28)31)19-7-5-16(29(40)39-18-6-8-25(39)23(35)11-18)9-20(19)15-3-4-17(13-34)22(32)10-15/h3-5,7,9-10,12,18,23,25,41H,6,8,11,14,35H2,1-2H3/t18-,23+,25+/m1/s1
InChIKeyBALNFYBTXFLMEH-DPQOWFAMSA-N
XLogP5.15
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-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-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-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-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339408) is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-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-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-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-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1nnc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(Br)c21.
What is the InChIKey of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is BALNFYBTXFLMEH-DPQOWFAMSA-N. The full InChI is InChI=1S/C30H27BrF2N6O2/c1-30(2,41)14-38-28-24(36-37-38)12-21(27(33)26(28)31)19-7-5-16(29(40)39-18-6-8-25(39)23(35)11-18)9-20(19)15-3-4-17(13-34)22(32)10-15/h3-5,7,9-10,12,18,23,25,41H,6,8,11,14,35H2,1-2H3/t18-,23+,25+/m1/s1.
What are the key properties of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 621.49 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[7-bromo-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).