(2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C19H28F5N5O4 — CID 170172965

IUPAC(2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CC(F)(F)CCN1)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27F2N5O2.C2HF3O2/c1-11(2)6-13(15(25)21-8-12-9-22-24(3)10-12)23-16(26)14-7-17(18,19)4-5-20-14;3-2(4,5)1(6)7/h9-11,13-14,20H,4-8H2,1-3H3,(H,21,25)(H,23,26);(H,6,7)/t13-,14-;/m0./s1
InChIKeyIWQBKNXKZGGLHX-IODNYQNNSA-N
MW485.45 g/mol
LogP1.59
Rot. Bonds7

About (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 170172965) has the molecular formula C19H28F5N5O4 and a molecular weight of 485.45 g/mol. Its IUPAC name is (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID170172965
Molecular FormulaC19H28F5N5O4
Molecular Weight485.45 g/mol
Exact Mass485.21
IUPAC Name(2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CC(F)(F)CCN1)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27F2N5O2.C2HF3O2/c1-11(2)6-13(15(25)21-8-12-9-22-24(3)10-12)23-16(26)14-7-17(18,19)4-5-20-14;3-2(4,5)1(6)7/h9-11,13-14,20H,4-8H2,1-3H3,(H,21,25)(H,23,26);(H,6,7)/t13-,14-;/m0./s1
InChIKeyIWQBKNXKZGGLHX-IODNYQNNSA-N
XLogP1.59
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743159
8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743161
(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
(2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170168591
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
(2S)-4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170634

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 170172965) is (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)[C@@H]1CC(F)(F)CCN1)C(=O)NCc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IWQBKNXKZGGLHX-IODNYQNNSA-N. The full InChI is InChI=1S/C17H27F2N5O2.C2HF3O2/c1-11(2)6-13(15(25)21-8-12-9-22-24(3)10-12)23-16(26)14-7-17(18,19)4-5-20-14;3-2(4,5)1(6)7/h9-11,13-14,20H,4-8H2,1-3H3,(H,21,25)(H,23,26);(H,6,7)/t13-,14-;/m0./s1.
What are the key properties of (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.45 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170172965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).