3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride

C22H23ClF3N7O3S — CID 10303029

IUPAC3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C22H22F3N7O3S.ClH/c1-31-7-9-32(10-8-31)36(34,35)15-4-5-16(17(11-15)22(23,24)25)18-13-28-20(26)19(30-18)21(33)29-14-3-2-6-27-12-14;/h2-6,11-13H,7-10H2,1H3,(H2,26,28)(H,29,33);1H
InChIKeyILCJILPSSLPNEJ-UHFFFAOYSA-N
MW557.99 g/mol
LogP2.75
Rot. Bonds5

About 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride

3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride (PubChem CID 10303029) has the molecular formula C22H23ClF3N7O3S and a molecular weight of 557.99 g/mol. Its IUPAC name is 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride
PubChem CID10303029
Molecular FormulaC22H23ClF3N7O3S
Molecular Weight557.99 g/mol
Exact Mass557.12
IUPAC Name3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C22H22F3N7O3S.ClH/c1-31-7-9-32(10-8-31)36(34,35)15-4-5-16(17(11-15)22(23,24)25)18-13-28-20(26)19(30-18)21(33)29-14-3-2-6-27-12-14;/h2-6,11-13H,7-10H2,1H3,(H2,26,28)(H,29,33);1H
InChIKeyILCJILPSSLPNEJ-UHFFFAOYSA-N
XLogP2.75
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.99
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride (CID 10303029) is 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride is CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride?
The InChIKey is ILCJILPSSLPNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3S.ClH/c1-31-7-9-32(10-8-31)36(34,35)15-4-5-16(17(11-15)22(23,24)25)18-13-28-20(26)19(30-18)21(33)29-14-3-2-6-27-12-14;/h2-6,11-13H,7-10H2,1H3,(H2,26,28)(H,29,33);1H.
What are the key properties of 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride?
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride has a molecular weight of 557.99 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 10303029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).