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

C33H30F4N6O2 — CID 135339367

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-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(C(F)F)c2F)cc1F
InChIInChI=1S/C33H30F4N6O2/c34-26-11-17(2-3-19(26)15-38)24-10-18(32(44)43-21-5-6-22(43)13-20(39)12-21)4-7-23(24)25-14-27-30(28(29(25)35)31(36)37)42(41-40-27)16-33(45)8-1-9-33/h2-4,7,10-11,14,20-22,31,45H,1,5-6,8-9,12-13,16,39H2
InChIKeyHMXNBFOKRGWVPA-UHFFFAOYSA-N
MW618.64 g/mol
LogP5.86
Rot. Bonds6

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-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-(difluoromethyl)-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339367) has the molecular formula C33H30F4N6O2 and a molecular weight of 618.64 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-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-(difluoromethyl)-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339367
Molecular FormulaC33H30F4N6O2
Molecular Weight618.64 g/mol
Exact Mass618.24
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-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(C(F)F)c2F)cc1F
InChIInChI=1S/C33H30F4N6O2/c34-26-11-17(2-3-19(26)15-38)24-10-18(32(44)43-21-5-6-22(43)13-20(39)12-21)4-7-23(24)25-14-27-30(28(29(25)35)31(36)37)42(41-40-27)16-33(45)8-1-9-33/h2-4,7,10-11,14,20-22,31,45H,1,5-6,8-9,12-13,16,39H2
InChIKeyHMXNBFOKRGWVPA-UHFFFAOYSA-N
XLogP5.86
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 55.86
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-[(1-hydroxycyclobutyl)methyl]benzotriazol-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-[7-(difluoromethyl)-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-(difluoromethyl)-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339367) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)c2F)cc1F.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is HMXNBFOKRGWVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N6O2/c34-26-11-17(2-3-19(26)15-38)24-10-18(32(44)43-21-5-6-22(43)13-20(39)12-21)4-7-23(24)25-14-27-30(28(29(25)35)31(36)37)42(41-40-27)16-33(45)8-1-9-33/h2-4,7,10-11,14,20-22,31,45H,1,5-6,8-9,12-13,16,39H2.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-(difluoromethyl)-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-(difluoromethyl)-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 618.64 g/mol, XLogP of 5.86, 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-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).