N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide

C16H22F3N7O — CID 67819200

IUPACN-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide
SMILESCCNC(=O)C(C)(C)n1cc(N(c2nccc(NC)n2)C(F)(F)F)c(C)n1
InChIInChI=1S/C16H22F3N7O/c1-6-21-13(27)15(3,4)25-9-11(10(2)24-25)26(16(17,18)19)14-22-8-7-12(20-5)23-14/h7-9H,6H2,1-5H3,(H,21,27)(H,20,22,23)
InChIKeyDAJXLDBRNOOQFX-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.55
Rot. Bonds6

About N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide

N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide (PubChem CID 67819200) has the molecular formula C16H22F3N7O and a molecular weight of 385.39 g/mol. Its IUPAC name is N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide
PubChem CID67819200
Molecular FormulaC16H22F3N7O
Molecular Weight385.39 g/mol
Exact Mass385.18
IUPAC NameN-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide
SMILESCCNC(=O)C(C)(C)n1cc(N(c2nccc(NC)n2)C(F)(F)F)c(C)n1
InChIInChI=1S/C16H22F3N7O/c1-6-21-13(27)15(3,4)25-9-11(10(2)24-25)26(16(17,18)19)14-22-8-7-12(20-5)23-14/h7-9H,6H2,1-5H3,(H,21,27)(H,20,22,23)
InChIKeyDAJXLDBRNOOQFX-UHFFFAOYSA-N
XLogP2.55
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide?
The IUPAC name of N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide (CID 67819200) is N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide.
What is the SMILES notation for N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide?
The canonical SMILES for N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide is CCNC(=O)C(C)(C)n1cc(N(c2nccc(NC)n2)C(F)(F)F)c(C)n1.
What is the InChIKey of N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide?
The InChIKey is DAJXLDBRNOOQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N7O/c1-6-21-13(27)15(3,4)25-9-11(10(2)24-25)26(16(17,18)19)14-22-8-7-12(20-5)23-14/h7-9H,6H2,1-5H3,(H,21,27)(H,20,22,23).
What are the key properties of N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide?
N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide has a molecular weight of 385.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)pyrimidin-2-yl]-(trifluoromethyl)amino]pyrazol-1-yl]propanamide is sourced from PubChem (CID 67819200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).