4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

C31H31F2N3O2 — CID 135339393

IUPAC4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3C4CCCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C31H31F2N3O2/c1-38-12-11-19-5-9-27(30(33)13-19)26-10-8-21(14-28(26)20-6-7-22(18-34)29(32)15-20)31(37)36-24-3-2-4-25(36)17-23(35)16-24/h5-10,13-15,23-25H,2-4,11-12,16-17,35H2,1H3
InChIKeyJSPFQRXDAGOLOM-UHFFFAOYSA-N
MW515.60 g/mol
LogP5.84
Rot. Bonds6

About 4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339393) has the molecular formula C31H31F2N3O2 and a molecular weight of 515.60 g/mol. Its IUPAC name is 4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID135339393
Molecular FormulaC31H31F2N3O2
Molecular Weight515.60 g/mol
Exact Mass515.24
IUPAC Name4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3C4CCCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C31H31F2N3O2/c1-38-12-11-19-5-9-27(30(33)13-19)26-10-8-21(14-28(26)20-6-7-22(18-34)29(32)15-20)31(37)36-24-3-2-4-25(36)17-23(35)16-24/h5-10,13-15,23-25H,2-4,11-12,16-17,35H2,1H3
InChIKeyJSPFQRXDAGOLOM-UHFFFAOYSA-N
XLogP5.84
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10723742, Example 143
CID 135339349
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CID 135339419
US10723742, Example 22
CID 135339512
US10723742, Example 21
CID 135339665
US10723742, Example 144
CID 155883762
US11510915, Example 155
CID 166594674
4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide
CID 44529388
US10723742, Example 37
CID 135339350
US10723742, Example 82
CID 135339357
US10723742, Example 83
CID 135339362
US10723742, Example 165
CID 135339372
US10723742, Example 85
CID 135339404

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 135339393) is 4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is COCCc1ccc(-c2ccc(C(=O)N3C4CCCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is JSPFQRXDAGOLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O2/c1-38-12-11-19-5-9-27(30(33)13-19)26-10-8-21(14-28(26)20-6-7-22(18-34)29(32)15-20)31(37)36-24-3-2-4-25(36)17-23(35)16-24/h5-10,13-15,23-25H,2-4,11-12,16-17,35H2,1H3.
What are the key properties of 4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 515.60 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).