2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol

C23H25FN4O3S — CID 90312809

IUPAC2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(CCO)CC3)cc2F)cn1
InChIInChI=1S/C23H25FN4O3S/c24-20-13-17(5-6-19(20)21-14-27-23(25)15-26-21)18-3-1-2-4-22(18)32(30,31)28-10-7-16(8-11-28)9-12-29/h1-6,13-16,29H,7-12H2,(H2,25,27)
InChIKeyNDUWRDFUEDHDCN-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.32
Rot. Bonds6

About 2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol

2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol (PubChem CID 90312809) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol
PubChem CID90312809
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(CCO)CC3)cc2F)cn1
InChIInChI=1S/C23H25FN4O3S/c24-20-13-17(5-6-19(20)21-14-27-23(25)15-26-21)18-3-1-2-4-22(18)32(30,31)28-10-7-16(8-11-28)9-12-29/h1-6,13-16,29H,7-12H2,(H2,25,27)
InChIKeyNDUWRDFUEDHDCN-UHFFFAOYSA-N
XLogP3.32
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol (CID 90312809) is 2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol is Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(CCO)CC3)cc2F)cn1.
What is the InChIKey of 2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol?
The InChIKey is NDUWRDFUEDHDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c24-20-13-17(5-6-19(20)21-14-27-23(25)15-26-21)18-3-1-2-4-22(18)32(30,31)28-10-7-16(8-11-28)9-12-29/h1-6,13-16,29H,7-12H2,(H2,25,27).
What are the key properties of 2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol?
2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol has a molecular weight of 456.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]ethanol is sourced from PubChem (CID 90312809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).