N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide

C27H33FN6O4S — CID 175514997

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2nc(N3CCC(C)C3(C)C)cnc2C(=O)NS(=O)(=O)c2cccc(N)n2)c1
InChIInChI=1S/C27H33FN6O4S/c1-16(2)15-38-20-12-18(11-19(28)13-20)24-25(26(35)33-39(36,37)23-8-6-7-21(29)31-23)30-14-22(32-24)34-10-9-17(3)27(34,4)5/h6-8,11-14,16-17H,9-10,15H2,1-5H3,(H2,29,31)(H,33,35)
InChIKeyZGEPGLAPJVYXHN-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.04
Rot. Bonds8

About N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide (PubChem CID 175514997) has the molecular formula C27H33FN6O4S and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide
PubChem CID175514997
Molecular FormulaC27H33FN6O4S
Molecular Weight556.66 g/mol
Exact Mass556.23
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2nc(N3CCC(C)C3(C)C)cnc2C(=O)NS(=O)(=O)c2cccc(N)n2)c1
InChIInChI=1S/C27H33FN6O4S/c1-16(2)15-38-20-12-18(11-19(28)13-20)24-25(26(35)33-39(36,37)23-8-6-7-21(29)31-23)30-14-22(32-24)34-10-9-17(3)27(34,4)5/h6-8,11-14,16-17H,9-10,15H2,1-5H3,(H2,29,31)(H,33,35)
InChIKeyZGEPGLAPJVYXHN-UHFFFAOYSA-N
XLogP4.04
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide (CID 175514997) is N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide is CC(C)COc1cc(F)cc(-c2nc(N3CCC(C)C3(C)C)cnc2C(=O)NS(=O)(=O)c2cccc(N)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide?
The InChIKey is ZGEPGLAPJVYXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4S/c1-16(2)15-38-20-12-18(11-19(28)13-20)24-25(26(35)33-39(36,37)23-8-6-7-21(29)31-23)30-14-22(32-24)34-10-9-17(3)27(34,4)5/h6-8,11-14,16-17H,9-10,15H2,1-5H3,(H2,29,31)(H,33,35).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-3-[3-fluoro-5-(2-methylpropoxy)phenyl]-5-(2,2,3-trimethylpyrrolidin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 175514997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).