4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C18H16F3N3O6S — CID 139300684

IUPAC4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3cccc(OC(F)F)n3)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C18H16F3N3O6S/c19-13-6-12(5-4-11(13)7-22)29-14-8-24(9-18(14,26)10-25)31(27,28)16-3-1-2-15(23-16)30-17(20)21/h1-6,14,17,25-26H,8-10H2/t14-,18+/m0/s1
InChIKeyAPJGXHUVYIUWAT-KBXCAEBGSA-N
MW459.40 g/mol
LogP0.87
Rot. Bonds7

About 4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 139300684) has the molecular formula C18H16F3N3O6S and a molecular weight of 459.40 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID139300684
Molecular FormulaC18H16F3N3O6S
Molecular Weight459.40 g/mol
Exact Mass459.07
IUPAC Name4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3cccc(OC(F)F)n3)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C18H16F3N3O6S/c19-13-6-12(5-4-11(13)7-22)29-14-8-24(9-18(14,26)10-25)31(27,28)16-3-1-2-15(23-16)30-17(20)21/h1-6,14,17,25-26H,8-10H2/t14-,18+/m0/s1
InChIKeyAPJGXHUVYIUWAT-KBXCAEBGSA-N
XLogP0.87
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 139300684) is 4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3cccc(OC(F)F)n3)C[C@@]2(O)CO)cc1F.
What is the InChIKey of 4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is APJGXHUVYIUWAT-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H16F3N3O6S/c19-13-6-12(5-4-11(13)7-22)29-14-8-24(9-18(14,26)10-25)31(27,28)16-3-1-2-15(23-16)30-17(20)21/h1-6,14,17,25-26H,8-10H2/t14-,18+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 459.40 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-[[6-(difluoromethoxy)-2-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 139300684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).