2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide

C21H20F3N7O3S — CID 139503545

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H20F3N7O3S/c1-2-14(15-7-8-26-20(29-15)31-35(33,34)13-4-5-13)19(32)30-18-6-3-12(9-27-18)16-10-25-11-17(28-16)21(22,23)24/h3,6-11,13-14H,2,4-5H2,1H3,(H,26,29,31)(H,27,30,32)
InChIKeyWTIHCZFDBHVVMY-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.38
Rot. Bonds8

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide (PubChem CID 139503545) has the molecular formula C21H20F3N7O3S and a molecular weight of 507.50 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide
PubChem CID139503545
Molecular FormulaC21H20F3N7O3S
Molecular Weight507.50 g/mol
Exact Mass507.13
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H20F3N7O3S/c1-2-14(15-7-8-26-20(29-15)31-35(33,34)13-4-5-13)19(32)30-18-6-3-12(9-27-18)16-10-25-11-17(28-16)21(22,23)24/h3,6-11,13-14H,2,4-5H2,1H3,(H,26,29,31)(H,27,30,32)
InChIKeyWTIHCZFDBHVVMY-UHFFFAOYSA-N
XLogP3.38
TPSA139.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide (CID 139503545) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide is CCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide?
The InChIKey is WTIHCZFDBHVVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O3S/c1-2-14(15-7-8-26-20(29-15)31-35(33,34)13-4-5-13)19(32)30-18-6-3-12(9-27-18)16-10-25-11-17(28-16)21(22,23)24/h3,6-11,13-14H,2,4-5H2,1H3,(H,26,29,31)(H,27,30,32).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide has a molecular weight of 507.50 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide is sourced from PubChem (CID 139503545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).