2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide

C13H14F5N7O — CID 140943447

IUPAC2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCNC(=O)C(F)(F)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1
InChIInChI=1S/C13H14F5N7O/c1-6-8(5-25(24-6)13(17,18)10(26)20-3)22-11-21-4-7(12(14,15)16)9(19-2)23-11/h4-5H,1-3H3,(H,20,26)(H2,19,21,22,23)
InChIKeyZCFSCKCWHJPLGK-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.08
Rot. Bonds5

About 2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide

2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 140943447) has the molecular formula C13H14F5N7O and a molecular weight of 379.29 g/mol. Its IUPAC name is 2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
PubChem CID140943447
Molecular FormulaC13H14F5N7O
Molecular Weight379.29 g/mol
Exact Mass379.12
IUPAC Name2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCNC(=O)C(F)(F)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1
InChIInChI=1S/C13H14F5N7O/c1-6-8(5-25(24-6)13(17,18)10(26)20-3)22-11-21-4-7(12(14,15)16)9(19-2)23-11/h4-5H,1-3H3,(H,20,26)(H2,19,21,22,23)
InChIKeyZCFSCKCWHJPLGK-UHFFFAOYSA-N
XLogP2.08
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (CID 140943447) is 2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is CNC(=O)C(F)(F)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1.
What is the InChIKey of 2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is ZCFSCKCWHJPLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N7O/c1-6-8(5-25(24-6)13(17,18)10(26)20-3)22-11-21-4-7(12(14,15)16)9(19-2)23-11/h4-5H,1-3H3,(H,20,26)(H2,19,21,22,23).
What are the key properties of 2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 379.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 140943447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).