4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

C32H30F4N6O2 — CID 135339509

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(C(F)F)c21
InChIInChI=1S/C32H30F4N6O2/c1-32(2,44)15-41-29-26(39-40-41)13-24(28(34)27(29)30(35)36)22-8-5-17(9-23(22)16-3-4-18(14-37)25(33)10-16)31(43)42-20-6-7-21(42)12-19(38)11-20/h3-5,8-10,13,19-21,30,44H,6-7,11-12,15,38H2,1-2H3
InChIKeyOVJRETIEGDHPBA-UHFFFAOYSA-N
MW606.62 g/mol
LogP5.72
Rot. Bonds6

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339509) has the molecular formula C32H30F4N6O2 and a molecular weight of 606.62 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339509
Molecular FormulaC32H30F4N6O2
Molecular Weight606.62 g/mol
Exact Mass606.24
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(C(F)F)c21
InChIInChI=1S/C32H30F4N6O2/c1-32(2,44)15-41-29-26(39-40-41)13-24(28(34)27(29)30(35)36)22-8-5-17(9-23(22)16-3-4-18(14-37)25(33)10-16)31(43)42-20-6-7-21(42)12-19(38)11-20/h3-5,8-10,13,19-21,30,44H,6-7,11-12,15,38H2,1-2H3
InChIKeyOVJRETIEGDHPBA-UHFFFAOYSA-N
XLogP5.72
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

US10723742, Example 239
CID 135339355
US10723742, Example 254
CID 135339361
US10723742, Example 262
CID 135339367
US10723742, Example 161
CID 135339371
US11510915, Example 259
CID 135339374
US10723742, Example 169
CID 135339378
US10723742, Example 256
CID 135339379
US10723742, Example 246
CID 135339384
US10723742, Example 220
CID 135339386
US10723742, Example 216
CID 135339391
US10723742, Example 258
CID 135339400
US10723742, Example 209
CID 135339405

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339509) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-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-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-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)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(C(F)F)c21.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is OVJRETIEGDHPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N6O2/c1-32(2,44)15-41-29-26(39-40-41)13-24(28(34)27(29)30(35)36)22-8-5-17(9-23(22)16-3-4-18(14-37)25(33)10-16)31(43)42-20-6-7-21(42)12-19(38)11-20/h3-5,8-10,13,19-21,30,44H,6-7,11-12,15,38H2,1-2H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 606.62 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[7-(difluoromethyl)-6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).