4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile

C20H14F5N3O4S — CID 156567173

IUPAC4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1S(=O)N1C[C@H](Oc2cc(F)c(C#N)c(F)c2)C(O)(CO)C1
InChIInChI=1S/C20H14F5N3O4S/c21-15-4-13(5-16(22)14(15)7-27)32-18-8-28(9-19(18,30)10-29)33(31)17-2-1-12(20(23,24)25)3-11(17)6-26/h1-5,18,29-30H,8-10H2/t18-,19?,33?/m0/s1
InChIKeyFAHWQHUZSMPWSU-FNCOKVJDSA-N
MW487.41 g/mol
LogP2.24
Rot. Bonds5

About 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile

4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile (PubChem CID 156567173) has the molecular formula C20H14F5N3O4S and a molecular weight of 487.41 g/mol. Its IUPAC name is 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile
PubChem CID156567173
Molecular FormulaC20H14F5N3O4S
Molecular Weight487.41 g/mol
Exact Mass487.06
IUPAC Name4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1S(=O)N1C[C@H](Oc2cc(F)c(C#N)c(F)c2)C(O)(CO)C1
InChIInChI=1S/C20H14F5N3O4S/c21-15-4-13(5-16(22)14(15)7-27)32-18-8-28(9-19(18,30)10-29)33(31)17-2-1-12(20(23,24)25)3-11(17)6-26/h1-5,18,29-30H,8-10H2/t18-,19?,33?/m0/s1
InChIKeyFAHWQHUZSMPWSU-FNCOKVJDSA-N
XLogP2.24
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile?
The IUPAC name of 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile (CID 156567173) is 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile is N#Cc1cc(C(F)(F)F)ccc1S(=O)N1C[C@H](Oc2cc(F)c(C#N)c(F)c2)C(O)(CO)C1.
What is the InChIKey of 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile?
The InChIKey is FAHWQHUZSMPWSU-FNCOKVJDSA-N. The full InChI is InChI=1S/C20H14F5N3O4S/c21-15-4-13(5-16(22)14(15)7-27)32-18-8-28(9-19(18,30)10-29)33(31)17-2-1-12(20(23,24)25)3-11(17)6-26/h1-5,18,29-30H,8-10H2/t18-,19?,33?/m0/s1.
What are the key properties of 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile?
4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile has a molecular weight of 487.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile is sourced from PubChem (CID 156567173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).