4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride

C19H17Cl2FN4O4S — CID 175688867

IUPAC4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)C[C@]2(O)CN)cc1F
InChIInChI=1S/C19H16ClFN4O4S.ClH/c20-14-2-4-17(13(5-14)8-23)30(27,28)25-9-18(19(26,10-24)11-25)29-15-3-1-12(7-22)16(21)6-15;/h1-6,18,26H,9-11,24H2;1H/t18-,19+;/m0./s1
InChIKeyCSVMASMAPAXNLJ-GRTNUQQKSA-N
MW487.34 g/mol
LogP1.79
Rot. Bonds5

About 4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride

4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride (PubChem CID 175688867) has the molecular formula C19H17Cl2FN4O4S and a molecular weight of 487.34 g/mol. Its IUPAC name is 4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
PubChem CID175688867
Molecular FormulaC19H17Cl2FN4O4S
Molecular Weight487.34 g/mol
Exact Mass486.03
IUPAC Name4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)C[C@]2(O)CN)cc1F
InChIInChI=1S/C19H16ClFN4O4S.ClH/c20-14-2-4-17(13(5-14)8-23)30(27,28)25-9-18(19(26,10-24)11-25)29-15-3-1-12(7-22)16(21)6-15;/h1-6,18,26H,9-11,24H2;1H/t18-,19+;/m0./s1
InChIKeyCSVMASMAPAXNLJ-GRTNUQQKSA-N
XLogP1.79
TPSA140.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride (CID 175688867) is 4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride is Cl.N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)C[C@]2(O)CN)cc1F.
What is the InChIKey of 4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride?
The InChIKey is CSVMASMAPAXNLJ-GRTNUQQKSA-N. The full InChI is InChI=1S/C19H16ClFN4O4S.ClH/c20-14-2-4-17(13(5-14)8-23)30(27,28)25-9-18(19(26,10-24)11-25)29-15-3-1-12(7-22)16(21)6-15;/h1-6,18,26H,9-11,24H2;1H/t18-,19+;/m0./s1.
What are the key properties of 4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride?
4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride has a molecular weight of 487.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 175688867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).