3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide

C21H22FN7O3S — CID 10301015

IUPAC3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1
InChIInChI=1S/C21H22FN7O3S/c1-28-7-9-29(10-8-28)33(31,32)18-5-4-14(11-16(18)22)17-13-25-20(23)19(27-17)21(30)26-15-3-2-6-24-12-15/h2-6,11-13H,7-10H2,1H3,(H2,23,25)(H,26,30)
InChIKeyAFLCJXMOBVSHJB-UHFFFAOYSA-N
MW471.52 g/mol
LogP1.45
Rot. Bonds5

About 3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide

3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide (PubChem CID 10301015) has the molecular formula C21H22FN7O3S and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
PubChem CID10301015
Molecular FormulaC21H22FN7O3S
Molecular Weight471.52 g/mol
Exact Mass471.15
IUPAC Name3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1
InChIInChI=1S/C21H22FN7O3S/c1-28-7-9-29(10-8-28)33(31,32)18-5-4-14(11-16(18)22)17-13-25-20(23)19(27-17)21(30)26-15-3-2-6-24-12-15/h2-6,11-13H,7-10H2,1H3,(H2,23,25)(H,26,30)
InChIKeyAFLCJXMOBVSHJB-UHFFFAOYSA-N
XLogP1.45
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide (CID 10301015) is 3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide is CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1.
What is the InChIKey of 3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
The InChIKey is AFLCJXMOBVSHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3S/c1-28-7-9-29(10-8-28)33(31,32)18-5-4-14(11-16(18)22)17-13-25-20(23)19(27-17)21(30)26-15-3-2-6-24-12-15/h2-6,11-13H,7-10H2,1H3,(H2,23,25)(H,26,30).
What are the key properties of 3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide?
3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide is sourced from PubChem (CID 10301015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).