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

C12H10F5N7 — CID 135374687

IUPAC2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
SMILESCNc1nc(Nc2cn(C(F)(F)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C12H10F5N7/c1-6-8(4-24(23-6)11(13,14)5-18)21-10-20-3-7(12(15,16)17)9(19-2)22-10/h3-4H,1-2H3,(H2,19,20,21,22)
InChIKeyMGITVKGNVKHUBR-UHFFFAOYSA-N
MW347.25 g/mol
LogP2.86
Rot. Bonds4

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

2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile (PubChem CID 135374687) has the molecular formula C12H10F5N7 and a molecular weight of 347.25 g/mol. Its IUPAC name is 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
PubChem CID135374687
Molecular FormulaC12H10F5N7
Molecular Weight347.25 g/mol
Exact Mass347.09
IUPAC Name2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
SMILESCNc1nc(Nc2cn(C(F)(F)C#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C12H10F5N7/c1-6-8(4-24(23-6)11(13,14)5-18)21-10-20-3-7(12(15,16)17)9(19-2)22-10/h3-4H,1-2H3,(H2,19,20,21,22)
InChIKeyMGITVKGNVKHUBR-UHFFFAOYSA-N
XLogP2.86
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]acetonitrile?
The IUPAC name of 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile (CID 135374687) is 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile is CNc1nc(Nc2cn(C(F)(F)C#N)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]acetonitrile?
The InChIKey is MGITVKGNVKHUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N7/c1-6-8(4-24(23-6)11(13,14)5-18)21-10-20-3-7(12(15,16)17)9(19-2)22-10/h3-4H,1-2H3,(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]acetonitrile?
2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile has a molecular weight of 347.25 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 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]acetonitrile is sourced from PubChem (CID 135374687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).