1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone

C22H22FN5O3S — CID 90313699

IUPAC1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(S(=O)(=O)c2ncccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1
InChIInChI=1S/C22H22FN5O3S/c1-14(29)28-9-6-16(7-10-28)32(30,31)22-17(3-2-8-25-22)15-4-5-18(19(23)11-15)20-12-27-21(24)13-26-20/h2-5,8,11-13,16H,6-7,9-10H2,1H3,(H2,24,27)
InChIKeyIRFVIMLZQVSFFW-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.71
Rot. Bonds4

About 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone

1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone (PubChem CID 90313699) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone
PubChem CID90313699
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(S(=O)(=O)c2ncccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1
InChIInChI=1S/C22H22FN5O3S/c1-14(29)28-9-6-16(7-10-28)32(30,31)22-17(3-2-8-25-22)15-4-5-18(19(23)11-15)20-12-27-21(24)13-26-20/h2-5,8,11-13,16H,6-7,9-10H2,1H3,(H2,24,27)
InChIKeyIRFVIMLZQVSFFW-UHFFFAOYSA-N
XLogP2.71
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone (CID 90313699) is 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(S(=O)(=O)c2ncccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone?
The InChIKey is IRFVIMLZQVSFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-14(29)28-9-6-16(7-10-28)32(30,31)22-17(3-2-8-25-22)15-4-5-18(19(23)11-15)20-12-27-21(24)13-26-20/h2-5,8,11-13,16H,6-7,9-10H2,1H3,(H2,24,27).
What are the key properties of 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone?
1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone has a molecular weight of 455.52 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90313699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).