(2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C16H24F3N5O4 — CID 154895606

IUPAC(2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O2.C2HF3O2/c1-3-16-14(21)12-6-11(15)9-19(12)13(20)5-4-10-7-17-18(2)8-10;3-2(4,5)1(6)7/h7-8,11-12H,3-6,9,15H2,1-2H3,(H,16,21);(H,6,7)/t11-,12+;/m1./s1
InChIKeyPFFCFKSSLCRPOT-LYCTWNKOSA-N
MW407.39 g/mol
LogP0.05
Rot. Bonds5

About (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154895606) has the molecular formula C16H24F3N5O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154895606
Molecular FormulaC16H24F3N5O4
Molecular Weight407.39 g/mol
Exact Mass407.18
IUPAC Name(2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O2.C2HF3O2/c1-3-16-14(21)12-6-11(15)9-19(12)13(20)5-4-10-7-17-18(2)8-10;3-2(4,5)1(6)7/h7-8,11-12H,3-6,9,15H2,1-2H3,(H,16,21);(H,6,7)/t11-,12+;/m1./s1
InChIKeyPFFCFKSSLCRPOT-LYCTWNKOSA-N
XLogP0.05
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 56716684
(2S,4S)-4-amino-N-ethyl-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 70764212
(2S,4S)-4-amino-N-ethyl-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]pyrrolidine-2-carboxamide
CID 56713745
N-[(3S,6S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345714
(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide
CID 118759074
N-(cyclobutylmethyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 94609346
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
4-hydroxy-1-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 80688778
(2S,4R)-4-amino-N-ethyl-1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 56705911
2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid
CID 119199294
1-(3-amino-4-cyclopropylpyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156603109
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]-2-oxoacetate
CID 80689128

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 154895606) is (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PFFCFKSSLCRPOT-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H23N5O2.C2HF3O2/c1-3-16-14(21)12-6-11(15)9-19(12)13(20)5-4-10-7-17-18(2)8-10;3-2(4,5)1(6)7/h7-8,11-12H,3-6,9,15H2,1-2H3,(H,16,21);(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 407.39 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154895606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).