Nirmatrelvir Impurity 31

C23H32F3N5O4 — CID 168290284

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@H]3CCNC3=O)C#N)C
InChIInChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12+,13+,14+,15+,16-/m1/s1
InChIKeyLIENCHBZNNMNKG-QOTRURMSSA-N
MW499.50 g/mol
LogP2.20
Rot. Bonds7

About Nirmatrelvir Impurity 31

Nirmatrelvir Impurity 31 (PubChem CID 168290284) has the molecular formula C23H32F3N5O4 and a molecular weight of 499.50 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameNirmatrelvir Impurity 31
PubChem CID168290284
Molecular FormulaC23H32F3N5O4
Molecular Weight499.50 g/mol
Exact Mass499.24
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@H]3CCNC3=O)C#N)C
InChIInChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12+,13+,14+,15+,16-/m1/s1
InChIKeyLIENCHBZNNMNKG-QOTRURMSSA-N
XLogP2.20
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity964

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Nirmatrelvir
CID 155903259
Ibuzatrelvir
CID 163362000
(1S,3S,5S)-2-{[(2S)-3,3-dimethylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645909
WO2021250648, Example 79
CID 162396443
N-[(3S,5S)-5-{[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]carbonyl}pyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23645915
WO2021250648, Example 1
CID 162396372
WO2021250648, Example 78
CID 162396442
WO2021250648, Example 87
CID 162396451
WO2021250648, Example 88
CID 162396452
WO2021250648, Example 94
CID 162396458
(1R,2S,5S)-N-((R)-1-Cyano-2-((S)-2-oxopyrrolidin-3-yl)ethyl)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162396459
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162685338

Frequently Asked Questions

What is the IUPAC name of Nirmatrelvir Impurity 31?
The IUPAC name of Nirmatrelvir Impurity 31 (CID 168290284) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for Nirmatrelvir Impurity 31?
The canonical SMILES for Nirmatrelvir Impurity 31 is CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@H]3CCNC3=O)C#N)C.
What is the InChIKey of Nirmatrelvir Impurity 31?
The InChIKey is LIENCHBZNNMNKG-QOTRURMSSA-N. The full InChI is InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12+,13+,14+,15+,16-/m1/s1.
What are the key properties of Nirmatrelvir Impurity 31?
Nirmatrelvir Impurity 31 has a molecular weight of 499.50 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Nirmatrelvir Impurity 31 is sourced from PubChem (CID 168290284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).