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

C22H21F3N6O3S — CID 139503432

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21F3N6O3S/c1-2-16(17-9-10-27-21(30-17)31-35(33,34)15-7-8-15)20(32)28-14-5-3-13(4-6-14)18-11-26-12-19(29-18)22(23,24)25/h3-6,9-12,15-16H,2,7-8H2,1H3,(H,28,32)(H,27,30,31)
InChIKeyPHOBCUUJAMLIIR-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.99
Rot. Bonds8

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

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide (PubChem CID 139503432) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide
PubChem CID139503432
Molecular FormulaC22H21F3N6O3S
Molecular Weight506.51 g/mol
Exact Mass506.13
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21F3N6O3S/c1-2-16(17-9-10-27-21(30-17)31-35(33,34)15-7-8-15)20(32)28-14-5-3-13(4-6-14)18-11-26-12-19(29-18)22(23,24)25/h3-6,9-12,15-16H,2,7-8H2,1H3,(H,28,32)(H,27,30,31)
InChIKeyPHOBCUUJAMLIIR-UHFFFAOYSA-N
XLogP3.99
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide (CID 139503432) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide is CCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide?
The InChIKey is PHOBCUUJAMLIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-2-16(17-9-10-27-21(30-17)31-35(33,34)15-7-8-15)20(32)28-14-5-3-13(4-6-14)18-11-26-12-19(29-18)22(23,24)25/h3-6,9-12,15-16H,2,7-8H2,1H3,(H,28,32)(H,27,30,31).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide has a molecular weight of 506.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]butanamide is sourced from PubChem (CID 139503432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).