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

C12H12F5N7O — CID 135374481

IUPAC2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCNc1nc(Nc2cn(C(F)(F)C(N)=O)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C12H12F5N7O/c1-5-7(4-24(23-5)12(16,17)9(18)25)21-10-20-3-6(11(13,14)15)8(19-2)22-10/h3-4H,1-2H3,(H2,18,25)(H2,19,20,21,22)
InChIKeyRMMWCRHRTOEVTL-UHFFFAOYSA-N
MW365.27 g/mol
LogP1.82
Rot. Bonds5

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

2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 135374481) has the molecular formula C12H12F5N7O and a molecular weight of 365.27 g/mol. Its IUPAC name is 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
PubChem CID135374481
Molecular FormulaC12H12F5N7O
Molecular Weight365.27 g/mol
Exact Mass365.10
IUPAC Name2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCNc1nc(Nc2cn(C(F)(F)C(N)=O)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C12H12F5N7O/c1-5-7(4-24(23-5)12(16,17)9(18)25)21-10-20-3-6(11(13,14)15)8(19-2)22-10/h3-4H,1-2H3,(H2,18,25)(H2,19,20,21,22)
InChIKeyRMMWCRHRTOEVTL-UHFFFAOYSA-N
XLogP1.82
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (CID 135374481) is 2,2-difluoro-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-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is CNc1nc(Nc2cn(C(F)(F)C(N)=O)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is RMMWCRHRTOEVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5N7O/c1-5-7(4-24(23-5)12(16,17)9(18)25)21-10-20-3-6(11(13,14)15)8(19-2)22-10/h3-4H,1-2H3,(H2,18,25)(H2,19,20,21,22).
What are the key properties of 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 365.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 135374481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).