4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile

C20H18FN3O5S — CID 156567242

About 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile

4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile (PubChem CID 156567242) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile
• PubChem CID: 156567242
• Molecular Formula: C20H18FN3O5S
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.10
• IUPAC Name: 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile
• SMILES: C#Cc1ccc(S(=O)(=O)N2C[C@H](COc3ccc(C#N)c(F)c3)[C@](O)(CO)C2)nc1
• InChI: InChI=1S/C20H18FN3O5S/c1-2-14-3-6-19(23-9-14)30(27,28)24-10-16(20(26,12-24)13-25)11-29-17-5-4-15(8-22)18(21)7-17/h1,3-7,9,16,25-26H,10-13H2/t16-,20-/m1/s1
• InChIKey: VBXNTMDSSLUKJY-OXQOHEQNSA-N
• XLogP: 0.50
• 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	431.45
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile?

The IUPAC name of 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile (CID 156567242) is 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile?

The canonical SMILES for 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile is C#Cc1ccc(S(=O)(=O)N2C[C@H](COc3ccc(C#N)c(F)c3)[C@](O)(CO)C2)nc1.

What is the InChIKey of 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile?

The InChIKey is VBXNTMDSSLUKJY-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-2-14-3-6-19(23-9-14)30(27,28)24-10-16(20(26,12-24)13-25)11-29-17-5-4-15(8-22)18(21)7-17/h1,3-7,9,16,25-26H,10-13H2/t16-,20-/m1/s1.

What are the key properties of 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile?

4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile has a molecular weight of 431.45 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 156567242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).