(1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile

C26H24FN3OS — CID 170052468

IUPAC(1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
SMILESN#CN1CC2CC[C@]2(NC(O)c2ccc(-c3ccccc3Sc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C26H24FN3OS/c27-21-9-11-22(12-10-21)32-24-4-2-1-3-23(24)18-5-7-19(8-6-18)25(31)29-26-14-13-20(26)15-30(16-26)17-28/h1-12,20,25,29,31H,13-16H2/t20?,25?,26-/m0/s1
InChIKeyVZDKEEJYFUPSST-GMLZKYASSA-N
MW445.56 g/mol
LogP5.17
Rot. Bonds6

About (1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile

(1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile (PubChem CID 170052468) has the molecular formula C26H24FN3OS and a molecular weight of 445.56 g/mol. Its IUPAC name is (1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile.

Molecular Properties

Compound Name(1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
PubChem CID170052468
Molecular FormulaC26H24FN3OS
Molecular Weight445.56 g/mol
Exact Mass445.16
IUPAC Name(1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
SMILESN#CN1CC2CC[C@]2(NC(O)c2ccc(-c3ccccc3Sc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C26H24FN3OS/c27-21-9-11-22(12-10-21)32-24-4-2-1-3-23(24)18-5-7-19(8-6-18)25(31)29-26-14-13-20(26)15-30(16-26)17-28/h1-12,20,25,29,31H,13-16H2/t20?,25?,26-/m0/s1
InChIKeyVZDKEEJYFUPSST-GMLZKYASSA-N
XLogP5.17
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide
CID 162481813
N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-3-(2-phenylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 162481923
N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843473
N-cyclopropyl-2-(4-fluorophenyl)-2-hydroxyacetamide
CID 82126665
N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843398
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 111434256
N-[(2S)-1-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 165122061
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-(4-fluorophenyl)pyridine-3-carboxamide
CID 129246827
5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide
CID 162481840
2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79215749
2-cyclopropyl-2-(4-fluorophenyl)acetonitrile
CID 55270127
N-[2-(4-fluorophenyl)sulfanylphenyl]acetamide
CID 58015270

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile?
The IUPAC name of (1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile (CID 170052468) is (1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile.
What is the SMILES notation for (1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile?
The canonical SMILES for (1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile is N#CN1CC2CC[C@]2(NC(O)c2ccc(-c3ccccc3Sc3ccc(F)cc3)cc2)C1.
What is the InChIKey of (1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile?
The InChIKey is VZDKEEJYFUPSST-GMLZKYASSA-N. The full InChI is InChI=1S/C26H24FN3OS/c27-21-9-11-22(12-10-21)32-24-4-2-1-3-23(24)18-5-7-19(8-6-18)25(31)29-26-14-13-20(26)15-30(16-26)17-28/h1-12,20,25,29,31H,13-16H2/t20?,25?,26-/m0/s1.
What are the key properties of (1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile?
(1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile has a molecular weight of 445.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile is sourced from PubChem (CID 170052468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).