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

C31H28F4N6O2 — CID 135339384

IUPAC4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-(difluoromethyl)-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(C(F)F)c21
InChIInChI=1S/C31H28F4N6O2/c1-31(2,43)14-40-28-24(38-39-40)12-21(27(33)26(28)29(34)35)19-7-5-16(30(42)41-18-6-8-25(41)23(37)11-18)9-20(19)15-3-4-17(13-36)22(32)10-15/h3-5,7,9-10,12,18,23,25,29,43H,6,8,11,14,37H2,1-2H3/t18-,23+,25+/m1/s1
InChIKeyFUEPENZQQXHZNJ-DPQOWFAMSA-N
MW592.60 g/mol
LogP5.33
Rot. Bonds6

About 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-(difluoromethyl)-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-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339384) has the molecular formula C31H28F4N6O2 and a molecular weight of 592.60 g/mol. Its IUPAC name is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-(difluoromethyl)-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-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339384
Molecular FormulaC31H28F4N6O2
Molecular Weight592.60 g/mol
Exact Mass592.22
IUPAC Name4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-(difluoromethyl)-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(C(F)F)c21
InChIInChI=1S/C31H28F4N6O2/c1-31(2,43)14-40-28-24(38-39-40)12-21(27(33)26(28)29(34)35)19-7-5-16(30(42)41-18-6-8-25(41)23(37)11-18)9-20(19)15-3-4-17(13-36)22(32)10-15/h3-5,7,9-10,12,18,23,25,29,43H,6,8,11,14,37H2,1-2H3/t18-,23+,25+/m1/s1
InChIKeyFUEPENZQQXHZNJ-DPQOWFAMSA-N
XLogP5.33
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 55.33
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-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339384) is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)c21.
What is the InChIKey of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is FUEPENZQQXHZNJ-DPQOWFAMSA-N. The full InChI is InChI=1S/C31H28F4N6O2/c1-31(2,43)14-40-28-24(38-39-40)12-21(27(33)26(28)29(34)35)19-7-5-16(30(42)41-18-6-8-25(41)23(37)11-18)9-20(19)15-3-4-17(13-36)22(32)10-15/h3-5,7,9-10,12,18,23,25,29,43H,6,8,11,14,37H2,1-2H3/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-(difluoromethyl)-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-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 592.60 g/mol, XLogP of 5.33, 6 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-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).