(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

C24H26F4N6O4 — CID 11591936

IUPAC(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN6O2.C2HF3O2/c1-27(2)21(30)19(20(24)22(31)28-11-8-16(23)13-28)15-5-3-14(4-6-15)17-9-12-29-18(26-17)7-10-25-29;3-2(4,5)1(6)7/h3-7,9-10,12,16,19-20H,8,11,13,24H2,1-2H3;(H,6,7)/t16-,19-,20-;/m0./s1
InChIKeyKKYHPTKZFGDPSV-BOKRKPFNSA-N
MW538.50 g/mol
LogP2.10
Rot. Bonds5

About (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid

(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 11591936) has the molecular formula C24H26F4N6O4 and a molecular weight of 538.50 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID11591936
Molecular FormulaC24H26F4N6O4
Molecular Weight538.50 g/mol
Exact Mass538.20
IUPAC Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN6O2.C2HF3O2/c1-27(2)21(30)19(20(24)22(31)28-11-8-16(23)13-28)15-5-3-14(4-6-15)17-9-12-29-18(26-17)7-10-25-29;3-2(4,5)1(6)7/h3-7,9-10,12,16,19-20H,8,11,13,24H2,1-2H3;(H,6,7)/t16-,19-,20-;/m0./s1
InChIKeyKKYHPTKZFGDPSV-BOKRKPFNSA-N
XLogP2.10
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 11576569
CID 11576569
6-(4-{(1S,2S)-2-Amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-YL]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-A]pyridin-4-ium
CID 10320144
(2s,3s)-3-Amino-4-[(3s)-3-Fluoropyrrolidin-1-Yl]-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-5-Ylcyclohexyl)butanamide
CID 11495704
(2s,3s)-3-Amino-4-(3,3-Difluoropyrrolidin-1-Yl)-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-6-Ylcyclohexyl)butanamide
CID 11554165
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923
Phenylalanine derived inhibitor, 5
CID 23647693
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-(4-{imidazo[1,2-a]pyridin-6-yl}phenyl)-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895714
Biarylphenylalanine (S)-Fluoropyrrolidide Amide 22
CID 91895715
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{[1,2,4]triazolo[1,5-a]pyridin-7-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895716
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895717
Biarylphenylalanine (S)-Fluoropyrrolidide Amide 26
CID 91895718
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-(4-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895719

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid (CID 11591936) is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KKYHPTKZFGDPSV-BOKRKPFNSA-N. The full InChI is InChI=1S/C22H25FN6O2.C2HF3O2/c1-27(2)21(30)19(20(24)22(31)28-11-8-16(23)13-28)15-5-3-14(4-6-15)17-9-12-29-18(26-17)7-10-25-29;3-2(4,5)1(6)7/h3-7,9-10,12,16,19-20H,8,11,13,24H2,1-2H3;(H,6,7)/t16-,19-,20-;/m0./s1.
What are the key properties of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid?
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11591936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).