4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C19H19ClFN3O5S — CID 134367668

About 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 134367668) has the molecular formula C19H19ClFN3O5S and a molecular weight of 455.90 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
• PubChem CID: 134367668
• Molecular Formula: C19H19ClFN3O5S
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.07
• IUPAC Name: 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
• SMILES: CC[C@@H](O)[C@]1(O)CN(S(=O)(=O)c2ccc(Cl)cn2)C[C@@H]1Oc1ccc(C#N)c(F)c1
• InChI: InChI=1S/C19H19ClFN3O5S/c1-2-16(25)19(26)11-24(30(27,28)18-6-4-13(20)9-23-18)10-17(19)29-14-5-3-12(8-22)15(21)7-14/h3-7,9,16-17,25-26H,2,10-11H2,1H3/t16-,17+,19-/m1/s1
• InChIKey: NRLLNAACZNKZCA-ZIFCJYIRSA-N
• XLogP: 1.70
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?

The IUPAC name of 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 134367668) is 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

What is the SMILES notation for 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?

The canonical SMILES for 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is CC[C@@H](O)[C@]1(O)CN(S(=O)(=O)c2ccc(Cl)cn2)C[C@@H]1Oc1ccc(C#N)c(F)c1.

What is the InChIKey of 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?

The InChIKey is NRLLNAACZNKZCA-ZIFCJYIRSA-N. The full InChI is InChI=1S/C19H19ClFN3O5S/c1-2-16(25)19(26)11-24(30(27,28)18-6-4-13(20)9-23-18)10-17(19)29-14-5-3-12(8-22)15(21)7-14/h3-7,9,16-17,25-26H,2,10-11H2,1H3/t16-,17+,19-/m1/s1.

What are the key properties of 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?

4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 455.90 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxypropyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 134367668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).