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

C24H25F5N6O4 — CID 11541314

IUPAC(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-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)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24F2N6O2.C2HF3O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30;3-2(4,5)1(6)7/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3;(H,6,7)/t18-,19-;/m0./s1
InChIKeyVSPBUXMHBOITMH-HLRBRJAUSA-N
MW556.49 g/mol
LogP2.40
Rot. Bonds5

About (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 11541314) has the molecular formula C24H25F5N6O4 and a molecular weight of 556.49 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID11541314
Molecular FormulaC24H25F5N6O4
Molecular Weight556.49 g/mol
Exact Mass556.19
IUPAC Name(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-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)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24F2N6O2.C2HF3O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30;3-2(4,5)1(6)7/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3;(H,6,7)/t18-,19-;/m0./s1
InChIKeyVSPBUXMHBOITMH-HLRBRJAUSA-N
XLogP2.40
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid (CID 11541314) is (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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)N1CCC(F)(F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-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 VSPBUXMHBOITMH-HLRBRJAUSA-N. The full InChI is InChI=1S/C22H24F2N6O2.C2HF3O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30;3-2(4,5)1(6)7/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3;(H,6,7)/t18-,19-;/m0./s1.
What are the key properties of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 556.49 g/mol, XLogP of 2.40, 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-(3,3-difluoropyrrolidin-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 11541314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).