N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid

C14H14F6N4O3 — CID 175100046

IUPACN-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESCNc1cnn(Cc2ccc(OCC(F)(F)F)nc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13F3N4O.C2HF3O2/c1-16-10-5-18-19(7-10)6-9-2-3-11(17-4-9)20-8-12(13,14)15;3-2(4,5)1(6)7/h2-5,7,16H,6,8H2,1H3;(H,6,7)
InChIKeyDSIVCUSJHCRUJW-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.94
Rot. Bonds5

About N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid

N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 175100046) has the molecular formula C14H14F6N4O3 and a molecular weight of 400.28 g/mol. Its IUPAC name is N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid
PubChem CID175100046
Molecular FormulaC14H14F6N4O3
Molecular Weight400.28 g/mol
Exact Mass400.10
IUPAC NameN-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESCNc1cnn(Cc2ccc(OCC(F)(F)F)nc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13F3N4O.C2HF3O2/c1-16-10-5-18-19(7-10)6-9-2-3-11(17-4-9)20-8-12(13,14)15;3-2(4,5)1(6)7/h2-5,7,16H,6,8H2,1H3;(H,6,7)
InChIKeyDSIVCUSJHCRUJW-UHFFFAOYSA-N
XLogP2.94
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-methyl-1-[(6-prop-1-en-2-yl-3-pyridinyl)methyl]pyrazol-4-amine
CID 175103199
N-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazol-4-amine
CID 175103216
N-(3-hydroxypropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide
CID 90118476
2-methyl-2-[4-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]pyrazol-1-yl]propanoic acid
CID 120697645
2-methyl-3-oxo-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]propanoic acid
CID 122066336
3,5-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazine-2-carboxamide
CID 174836820
1-propan-2-yl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine
CID 126752868
2-pyridin-4-yl-N-[2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide
CID 90119338
5-(iodomethyl)-2-(2,2,2-trifluoroethoxy)pyridine
CID 162562842
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 70972173
2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 172739195
(1R)-2,2-dimethyl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4-thiazinane 1-oxide
CID 97232371

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid (CID 175100046) is N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid is CNc1cnn(Cc2ccc(OCC(F)(F)F)nc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DSIVCUSJHCRUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O.C2HF3O2/c1-16-10-5-18-19(7-10)6-9-2-3-11(17-4-9)20-8-12(13,14)15;3-2(4,5)1(6)7/h2-5,7,16H,6,8H2,1H3;(H,6,7).
What are the key properties of N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid?
N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 400.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175100046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).