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

C32H29ClF2N6O2 — CID 135339374

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(Cl)c2F)cc1F
InChIInChI=1S/C32H29ClF2N6O2/c33-28-29(35)25(14-27-30(28)40(39-38-27)16-32(43)8-1-9-32)23-7-4-18(10-24(23)17-2-3-19(15-36)26(34)11-17)31(42)41-21-5-6-22(41)13-20(37)12-21/h2-4,7,10-11,14,20-22,43H,1,5-6,8-9,12-13,16,37H2
InChIKeyMQKQWLMWJVBNMR-UHFFFAOYSA-N
MW603.07 g/mol
LogP5.58
Rot. Bonds5

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339374) has the molecular formula C32H29ClF2N6O2 and a molecular weight of 603.07 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339374
Molecular FormulaC32H29ClF2N6O2
Molecular Weight603.07 g/mol
Exact Mass602.20
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(Cl)c2F)cc1F
InChIInChI=1S/C32H29ClF2N6O2/c33-28-29(35)25(14-27-30(28)40(39-38-27)16-32(43)8-1-9-32)23-7-4-18(10-24(23)17-2-3-19(15-36)26(34)11-17)31(42)41-21-5-6-22(41)13-20(37)12-21/h2-4,7,10-11,14,20-22,43H,1,5-6,8-9,12-13,16,37H2
InChIKeyMQKQWLMWJVBNMR-UHFFFAOYSA-N
XLogP5.58
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.07
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339374) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]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-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(Cl)c2F)cc1F.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is MQKQWLMWJVBNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF2N6O2/c33-28-29(35)25(14-27-30(28)40(39-38-27)16-32(43)8-1-9-32)23-7-4-18(10-24(23)17-2-3-19(15-36)26(34)11-17)31(42)41-21-5-6-22(41)13-20(37)12-21/h2-4,7,10-11,14,20-22,43H,1,5-6,8-9,12-13,16,37H2.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 603.07 g/mol, XLogP of 5.58, 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-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).