2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile

C34H37F2N3O2 — CID 135339488

IUPAC2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile
SMILESCC(C)NC1CC2CCC(C1)N2C(=O)c1ccc(-c2ccc(CC(C)(C)O)cc2F)c(-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C34H37F2N3O2/c1-20(2)38-25-16-26-9-10-27(17-25)39(26)33(40)23-8-12-28(29-11-5-21(13-32(29)36)18-34(3,4)41)30(14-23)22-6-7-24(19-37)31(35)15-22/h5-8,11-15,20,25-27,38,41H,9-10,16-18H2,1-4H3
InChIKeyHMQDMBYMGYLMNC-UHFFFAOYSA-N
MW557.69 g/mol
LogP6.62
Rot. Bonds7

About 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile

2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile (PubChem CID 135339488) has the molecular formula C34H37F2N3O2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile
PubChem CID135339488
Molecular FormulaC34H37F2N3O2
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Name2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile
SMILESCC(C)NC1CC2CCC(C1)N2C(=O)c1ccc(-c2ccc(CC(C)(C)O)cc2F)c(-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C34H37F2N3O2/c1-20(2)38-25-16-26-9-10-27(17-25)39(26)33(40)23-8-12-28(29-11-5-21(13-32(29)36)18-34(3,4)41)30(14-23)22-6-7-24(19-37)31(35)15-22/h5-8,11-15,20,25-27,38,41H,9-10,16-18H2,1-4H3
InChIKeyHMQDMBYMGYLMNC-UHFFFAOYSA-N
XLogP6.62
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile (CID 135339488) is 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile is CC(C)NC1CC2CCC(C1)N2C(=O)c1ccc(-c2ccc(CC(C)(C)O)cc2F)c(-c2ccc(C#N)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile?
The InChIKey is HMQDMBYMGYLMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N3O2/c1-20(2)38-25-16-26-9-10-27(17-25)39(26)33(40)23-8-12-28(29-11-5-21(13-32(29)36)18-34(3,4)41)30(14-23)22-6-7-24(19-37)31(35)15-22/h5-8,11-15,20,25-27,38,41H,9-10,16-18H2,1-4H3.
What are the key properties of 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile?
2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile has a molecular weight of 557.69 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 135339488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).