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Lufotrelvir

CAT: 0127-BUP11552-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11552-02Size:5 mg
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CAS Number
2468015-78-1
Synonyms
PF-07304814
Purity
=98%
Smiles
O(C)C1=C2C(NC(C(N[C@H](C(N[C@@H](C[C@H]3C(=O)NCC3)C(COP(=O)(O)O)=O)=O)CC(C)C)=O)=C2)=CC=C1

Chemical Information

Lufotrelvir

PF-07304814 is an indolecarboxamide resulting from the formal condensation of the carboxy group of 4-methoxy-1H-indole-2-carboxylic acid with the primary amino group of N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(phosphonooxy)butan-2-yl]-L-leucinamide. It is the phosphate prodrug of PF-00835231, an anticoronaviral agent. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an anticoronaviral agent and a prodrug. It is a secondary carboxamide, a L-leucine derivative, an aromatic ether, an indolecarboxamide, a member of pyrrolidin-2-ones and a phosphate monoester. It is functionally related to a PF-00835231.

CAS Number2468015-78-1
PubChem CID154699467
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate
Molecular FormulaC24H33N4O9P
Molecular Weight552.5
XLogP0.5
Topological Polar Surface Area196
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count38
Formal Charge0
Complexity927
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)C2=CC3=C(N2)C=CC=C3OC
InChI
InChI=1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1
InChIKey
FQKALOFOWPDTED-WBAXXEDZSA-N
Chemical Structure
2D Structure
2D structure of Lufotrelvir
CAS: 2468015-78-1
CID: 154699467
Formula: C24H33N4O9P
MW: 552.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.5
XLogP30.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass552.19851564
Monoisotopic Mass552.19851564
Topological Polar Surface Area196 Ų
Heavy Atom Count38
Formal Charge0
Complexity927
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M37637-01Lufotrelvir
S9858-5mgLufotrelvir (PF-07304814)

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