3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C19H25F3N6O4 — CID 154894029

IUPAC3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCn1cc(C(=O)NCc2cc(N3CCOCC3)ncn2)c(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-3-4-23-11-15(13(2)21-23)17(24)18-10-14-9-16(20-12-19-14)22-5-7-25-8-6-22;3-2(4,5)1(6)7/h9,11-12H,3-8,10H2,1-2H3,(H,18,24);(H,6,7)
InChIKeyNBCGCDJKSAOYRZ-UHFFFAOYSA-N
MW458.44 g/mol
LogP1.79
Rot. Bonds6

About 3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154894029) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154894029
Molecular FormulaC19H25F3N6O4
Molecular Weight458.44 g/mol
Exact Mass458.19
IUPAC Name3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCn1cc(C(=O)NCc2cc(N3CCOCC3)ncn2)c(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-3-4-23-11-15(13(2)21-23)17(24)18-10-14-9-16(20-12-19-14)22-5-7-25-8-6-22;3-2(4,5)1(6)7/h9,11-12H,3-8,10H2,1-2H3,(H,18,24);(H,6,7)
InChIKeyNBCGCDJKSAOYRZ-UHFFFAOYSA-N
XLogP1.79
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 134794555
1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59579848
N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59580027
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[(3S)-3-methylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 118324639
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263176
1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 165392737
1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 165392848
1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 165392856
1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 165393048
1-[2-[2-methyl-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 165393098
3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 165393166
1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 165393197

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 154894029) is 3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is CCCn1cc(C(=O)NCc2cc(N3CCOCC3)ncn2)c(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NBCGCDJKSAOYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.C2HF3O2/c1-3-4-23-11-15(13(2)21-23)17(24)18-10-14-9-16(20-12-19-14)22-5-7-25-8-6-22;3-2(4,5)1(6)7/h9,11-12H,3-8,10H2,1-2H3,(H,18,24);(H,6,7).
What are the key properties of 3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-1-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154894029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).