2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide

C23H26FN7O4S — CID 139519376

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(F)(c3ccnc(NS(=O)(=O)C4CC4)n3)C(C)C)nc2)n1
InChIInChI=1S/C23H26FN7O4S/c1-4-35-20-13-25-12-17(28-20)15-5-8-19(27-11-15)30-21(32)23(24,14(2)3)18-9-10-26-22(29-18)31-36(33,34)16-6-7-16/h5,8-14,16H,4,6-7H2,1-3H3,(H,26,29,31)(H,27,30,32)
InChIKeyCLEAOANUAGWVOI-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.09
Rot. Bonds10

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide (PubChem CID 139519376) has the molecular formula C23H26FN7O4S and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide
PubChem CID139519376
Molecular FormulaC23H26FN7O4S
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(F)(c3ccnc(NS(=O)(=O)C4CC4)n3)C(C)C)nc2)n1
InChIInChI=1S/C23H26FN7O4S/c1-4-35-20-13-25-12-17(28-20)15-5-8-19(27-11-15)30-21(32)23(24,14(2)3)18-9-10-26-22(29-18)31-36(33,34)16-6-7-16/h5,8-14,16H,4,6-7H2,1-3H3,(H,26,29,31)(H,27,30,32)
InChIKeyCLEAOANUAGWVOI-UHFFFAOYSA-N
XLogP3.09
TPSA148.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide (CID 139519376) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide is CCOc1cncc(-c2ccc(NC(=O)C(F)(c3ccnc(NS(=O)(=O)C4CC4)n3)C(C)C)nc2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide?
The InChIKey is CLEAOANUAGWVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O4S/c1-4-35-20-13-25-12-17(28-20)15-5-8-19(27-11-15)30-21(32)23(24,14(2)3)18-9-10-26-22(29-18)31-36(33,34)16-6-7-16/h5,8-14,16H,4,6-7H2,1-3H3,(H,26,29,31)(H,27,30,32).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide has a molecular weight of 515.57 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-3-methylbutanamide is sourced from PubChem (CID 139519376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).