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

C33H35F2N3O2 — CID 135339531

IUPAC2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3C4CCC3CC(NC(C)C)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C33H35F2N3O2/c1-20(2)37-25-17-26-8-9-27(18-25)38(26)33(39)23-7-11-28(29-10-4-21(12-13-40-3)14-32(29)35)30(15-23)22-5-6-24(19-36)31(34)16-22/h4-7,10-11,14-16,20,25-27,37H,8-9,12-13,17-18H2,1-3H3
InChIKeyQKBCQZFSAXGZKE-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.49
Rot. Bonds8

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

2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile (PubChem CID 135339531) has the molecular formula C33H35F2N3O2 and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)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-methoxyethyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile
PubChem CID135339531
Molecular FormulaC33H35F2N3O2
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3C4CCC3CC(NC(C)C)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C33H35F2N3O2/c1-20(2)37-25-17-26-8-9-27(18-25)38(26)33(39)23-7-11-28(29-10-4-21(12-13-40-3)14-32(29)35)30(15-23)22-5-6-24(19-36)31(34)16-22/h4-7,10-11,14-16,20,25-27,37H,8-9,12-13,17-18H2,1-3H3
InChIKeyQKBCQZFSAXGZKE-UHFFFAOYSA-N
XLogP6.49
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10723742, Example 143
CID 135339349
US10723742, Example 28
CID 135339419
US10723742, Example 22
CID 135339512
US10723742, Example 104
CID 135339538
US10723742, Example 21
CID 135339665
US10723742, Example 166
CID 135339830
US10723742, Example 144
CID 155883762
US11510915, Example 155
CID 166594674
US10723742, Example 37
CID 135339350
US10723742, Example 82
CID 135339357
US10723742, Example 83
CID 135339362
US10723742, Example 165
CID 135339372

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)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-methoxyethyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile (CID 135339531) is 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile is COCCc1ccc(-c2ccc(C(=O)N3C4CCC3CC(NC(C)C)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile?
The InChIKey is QKBCQZFSAXGZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O2/c1-20(2)37-25-17-26-8-9-27(18-25)38(26)33(39)23-7-11-28(29-10-4-21(12-13-40-3)14-32(29)35)30(15-23)22-5-6-24(19-36)31(34)16-22/h4-7,10-11,14-16,20,25-27,37H,8-9,12-13,17-18H2,1-3H3.
What are the key properties of 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile?
2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile has a molecular weight of 543.66 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 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-methoxyethyl)phenyl]-5-[3-(propan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 135339531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).