4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile

C23H21FN4S — CID 171773418

IUPAC4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(CN3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2ccns2)cc1F
InChIInChI=1S/C23H21FN4S/c24-20-10-15(2-3-16(20)12-25)19-9-14(1-5-18(19)23-7-8-27-29-23)13-28-17-4-6-22(28)21(26)11-17/h1-3,5,7-10,17,21-22H,4,6,11,13,26H2/t17-,21+,22+/m1/s1
InChIKeyQFLUIWKONNOSLU-WTNAPCKOSA-N
MW404.51 g/mol
LogP4.55
Rot. Bonds4

About 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile

4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 171773418) has the molecular formula C23H21FN4S and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID171773418
Molecular FormulaC23H21FN4S
Molecular Weight404.51 g/mol
Exact Mass404.15
IUPAC Name4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(CN3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2ccns2)cc1F
InChIInChI=1S/C23H21FN4S/c24-20-10-15(2-3-16(20)12-25)19-9-14(1-5-18(19)23-7-8-27-29-23)13-28-17-4-6-22(28)21(26)11-17/h1-3,5,7-10,17,21-22H,4,6,11,13,26H2/t17-,21+,22+/m1/s1
InChIKeyQFLUIWKONNOSLU-WTNAPCKOSA-N
XLogP4.55
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile
CID 171773575
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-fluorobenzonitrile
CID 171773427
4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773564
4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773301
4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile
CID 171831675
4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165959
4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 171735205
4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile
CID 171773442
4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773344
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289
4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339566
4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171831810

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 171773418) is 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(CN3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2ccns2)cc1F.
What is the InChIKey of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is QFLUIWKONNOSLU-WTNAPCKOSA-N. The full InChI is InChI=1S/C23H21FN4S/c24-20-10-15(2-3-16(20)12-25)19-9-14(1-5-18(19)23-7-8-27-29-23)13-28-17-4-6-22(28)21(26)11-17/h1-3,5,7-10,17,21-22H,4,6,11,13,26H2/t17-,21+,22+/m1/s1.
What are the key properties of 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 404.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).