4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

C33H32F2N6O2 — CID 135339474

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCc1c(F)c(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc2nnn(CC3(O)CCC3)c12
InChIInChI=1S/C33H32F2N6O2/c1-18-30(35)27(15-29-31(18)40(39-38-29)17-33(43)9-2-10-33)25-8-5-20(11-26(25)19-3-4-21(16-36)28(34)12-19)32(42)41-23-6-7-24(41)14-22(37)13-23/h3-5,8,11-12,15,22-24,43H,2,6-7,9-10,13-14,17,37H2,1H3
InChIKeyCYIYQAJJCKFHDX-UHFFFAOYSA-N
MW582.66 g/mol
LogP5.23
Rot. Bonds5

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339474) has the molecular formula C33H32F2N6O2 and a molecular weight of 582.66 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339474
Molecular FormulaC33H32F2N6O2
Molecular Weight582.66 g/mol
Exact Mass582.26
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCc1c(F)c(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc2nnn(CC3(O)CCC3)c12
InChIInChI=1S/C33H32F2N6O2/c1-18-30(35)27(15-29-31(18)40(39-38-29)17-33(43)9-2-10-33)25-8-5-20(11-26(25)19-3-4-21(16-36)28(34)12-19)32(42)41-23-6-7-24(41)14-22(37)13-23/h3-5,8,11-12,15,22-24,43H,2,6-7,9-10,13-14,17,37H2,1H3
InChIKeyCYIYQAJJCKFHDX-UHFFFAOYSA-N
XLogP5.23
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile with MolForge

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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-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-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-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339474) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-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-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-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-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is Cc1c(F)c(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc2nnn(CC3(O)CCC3)c12.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is CYIYQAJJCKFHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O2/c1-18-30(35)27(15-29-31(18)40(39-38-29)17-33(43)9-2-10-33)25-8-5-20(11-26(25)19-3-4-21(16-36)28(34)12-19)32(42)41-23-6-7-24(41)14-22(37)13-23/h3-5,8,11-12,15,22-24,43H,2,6-7,9-10,13-14,17,37H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 582.66 g/mol, XLogP of 5.23, 5 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-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).