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

C21H23ClFN3O5S — CID 139300620

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

4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 139300620) has the molecular formula C21H23ClFN3O5S and a molecular weight of 483.95 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
• PubChem CID: 139300620
• Molecular Formula: C21H23ClFN3O5S
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.10
• IUPAC Name: 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
• SMILES: CC(C)C[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/C21H23ClFN3O5S/c1-13(2)7-18(27)21(28)12-26(32(29,30)20-6-4-15(22)10-25-20)11-19(21)31-16-5-3-14(9-24)17(23)8-16/h3-6,8,10,13,18-19,27-28H,7,11-12H2,1-2H3/t18-,19+,21-/m1/s1
• InChIKey: CMCOQTWAMWIAOE-SVFBPWRDSA-N
• XLogP: 2.34
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	2.34
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-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?

The IUPAC name of 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 139300620) is 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxy-3-methylbutyl]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-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?

The canonical SMILES for 4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is CC(C)C[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-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?

The InChIKey is CMCOQTWAMWIAOE-SVFBPWRDSA-N. The full InChI is InChI=1S/C21H23ClFN3O5S/c1-13(2)7-18(27)21(28)12-26(32(29,30)20-6-4-15(22)10-25-20)11-19(21)31-16-5-3-14(9-24)17(23)8-16/h3-6,8,10,13,18-19,27-28H,7,11-12H2,1-2H3/t18-,19+,21-/m1/s1.

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

4-[(3S,4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 483.95 g/mol, XLogP of 2.34, 7 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-hydroxy-3-methylbutyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 139300620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).