(2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid

C14H23F3N4O3 — CID 170168591

IUPAC(2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](CC(C)C)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N4O.C2HF3O2/c1-9(2)5-11(13-3)12(17)14-6-10-7-15-16(4)8-10;3-2(4,5)1(6)7/h7-9,11,13H,5-6H2,1-4H3,(H,14,17);(H,6,7)/t11-;/m0./s1
InChIKeyKVSIZIPMTBCSJT-MERQFXBCSA-N
MW352.36 g/mol
LogP1.30
Rot. Bonds6

About (2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid

(2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 170168591) has the molecular formula C14H23F3N4O3 and a molecular weight of 352.36 g/mol. Its IUPAC name is (2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID170168591
Molecular FormulaC14H23F3N4O3
Molecular Weight352.36 g/mol
Exact Mass352.17
IUPAC Name(2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](CC(C)C)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N4O.C2HF3O2/c1-9(2)5-11(13-3)12(17)14-6-10-7-15-16(4)8-10;3-2(4,5)1(6)7/h7-9,11,13H,5-6H2,1-4H3,(H,14,17);(H,6,7)/t11-;/m0./s1
InChIKeyKVSIZIPMTBCSJT-MERQFXBCSA-N
XLogP1.30
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-isopropyl-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pentanamide
CID 56861577
(2S)-2-[2-(4-methylpyrazol-1-yl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 95329675
(2S)-2-[2-(4-methylpyrazol-1-yl)ethylamino]hexanamide
CID 95341559
(2S)-N-[1-(1-cyclopropylethyl)pyrazol-4-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 121519170
(2S,4S)-4-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-6-oxopiperidine-2-carboxamide
CID 137974530
1-[4-(2,2-Difluoropropylamino)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 145332322
tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 169192459
4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170168595
(3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 170169606
(2S)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170169962
2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170169965
(2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170632

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid (CID 170168591) is (2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid is CN[C@@H](CC(C)C)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KVSIZIPMTBCSJT-MERQFXBCSA-N. The full InChI is InChI=1S/C12H22N4O.C2HF3O2/c1-9(2)5-11(13-3)12(17)14-6-10-7-15-16(4)8-10;3-2(4,5)1(6)7/h7-9,11,13H,5-6H2,1-4H3,(H,14,17);(H,6,7)/t11-;/m0./s1.
What are the key properties of (2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
(2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 352.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170168591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).