4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C23H24FN3O5S — CID 134378882

IUPAC4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESCC(C)(C)C#Cc1ccc(S(=O)(=O)N2CC(Oc3ccc(C#N)c(F)c3)[C@](O)(CO)C2)nc1
InChIInChI=1S/C23H24FN3O5S/c1-22(2,3)9-8-16-4-7-21(26-12-16)33(30,31)27-13-20(23(29,14-27)15-28)32-18-6-5-17(11-25)19(24)10-18/h4-7,10,12,20,28-29H,13-15H2,1-3H3/t20?,23-/m1/s1
InChIKeyNLNNTHQBPARBTR-GWQXNCQPSA-N
MW473.53 g/mol
LogP1.67
Rot. Bonds5

About 4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 134378882) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID134378882
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESCC(C)(C)C#Cc1ccc(S(=O)(=O)N2CC(Oc3ccc(C#N)c(F)c3)[C@](O)(CO)C2)nc1
InChIInChI=1S/C23H24FN3O5S/c1-22(2,3)9-8-16-4-7-21(26-12-16)33(30,31)27-13-20(23(29,14-27)15-28)32-18-6-5-17(11-25)19(24)10-18/h4-7,10,12,20,28-29H,13-15H2,1-3H3/t20?,23-/m1/s1
InChIKeyNLNNTHQBPARBTR-GWQXNCQPSA-N
XLogP1.67
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 134378882) is 4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is CC(C)(C)C#Cc1ccc(S(=O)(=O)N2CC(Oc3ccc(C#N)c(F)c3)[C@](O)(CO)C2)nc1.
What is the InChIKey of 4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is NLNNTHQBPARBTR-GWQXNCQPSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-22(2,3)9-8-16-4-7-21(26-12-16)33(30,31)27-13-20(23(29,14-27)15-28)32-18-6-5-17(11-25)19(24)10-18/h4-7,10,12,20,28-29H,13-15H2,1-3H3/t20?,23-/m1/s1.
What are the key properties of 4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 473.53 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-1-[[5-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 134378882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).