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

C21H20F3N7O3S — CID 139503382

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H20F3N7O3S/c1-20(2,15-7-8-26-19(29-15)31-35(33,34)13-4-5-13)18(32)30-17-6-3-12(9-27-17)14-10-25-11-16(28-14)21(22,23)24/h3,6-11,13H,4-5H2,1-2H3,(H,26,29,31)(H,27,30,32)
InChIKeyVRKUDBCWMXIDTK-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.17
Rot. Bonds7

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

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide (PubChem CID 139503382) has the molecular formula C21H20F3N7O3S and a molecular weight of 507.50 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide
PubChem CID139503382
Molecular FormulaC21H20F3N7O3S
Molecular Weight507.50 g/mol
Exact Mass507.13
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H20F3N7O3S/c1-20(2,15-7-8-26-19(29-15)31-35(33,34)13-4-5-13)18(32)30-17-6-3-12(9-27-17)14-10-25-11-16(28-14)21(22,23)24/h3,6-11,13H,4-5H2,1-2H3,(H,26,29,31)(H,27,30,32)
InChIKeyVRKUDBCWMXIDTK-UHFFFAOYSA-N
XLogP3.17
TPSA139.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Defactinib
CID 25117126
2-(2-cyclopropanesulfonamido-1,3-thiazol-4-yl)-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide
CID 138674003
Defactinib hydrochloride
CID 25117347
N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
CID 70696131
US10450297, Example 316
CID 57584485
US10450297, Example 331
CID 57584533
US10450297, Example 217
CID 57584539
US10450297, Example 71
CID 57584628
US10450297, Example 73
CID 57584631
US10450297, Example 97
CID 57584806
US10450297, Example 248
CID 57584516
US10450297, Example 59
CID 57584519

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide (CID 139503382) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide is CC(C)(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]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide?
The InChIKey is VRKUDBCWMXIDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O3S/c1-20(2,15-7-8-26-19(29-15)31-35(33,34)13-4-5-13)18(32)30-17-6-3-12(9-27-17)14-10-25-11-16(28-14)21(22,23)24/h3,6-11,13H,4-5H2,1-2H3,(H,26,29,31)(H,27,30,32).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide has a molecular weight of 507.50 g/mol, XLogP of 3.17, 7 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]-2-methyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139503382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).