WO2021250648, Example 94

C21H26F5N5O4 — CID 162396458

IUPAC(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-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](CC(F)F)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C
InChIInChI=1S/C21H26F5N5O4/c1-20(2)11-8-31(18(34)12(6-13(22)23)30-19(35)21(24,25)26)15(14(11)20)17(33)29-10(7-27)5-9-3-4-28-16(9)32/h9-15H,3-6,8H2,1-2H3,(H,28,32)(H,29,33)(H,30,35)/t9-,10-,11-,12-,14-,15-/m0/s1
InChIKeyDDPSVRSZDXALDS-ZVOPPPCBSA-N
MW507.50 g/mol
LogP1.70
Rot. Bonds8

About WO2021250648, Example 94

WO2021250648, Example 94 (PubChem CID 162396458) has the molecular formula C21H26F5N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameWO2021250648, Example 94
PubChem CID162396458
Molecular FormulaC21H26F5N5O4
Molecular Weight507.50 g/mol
Exact Mass507.19
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-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](CC(F)F)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C
InChIInChI=1S/C21H26F5N5O4/c1-20(2)11-8-31(18(34)12(6-13(22)23)30-19(35)21(24,25)26)15(14(11)20)17(33)29-10(7-27)5-9-3-4-28-16(9)32/h9-15H,3-6,8H2,1-2H3,(H,28,32)(H,29,33)(H,30,35)/t9-,10-,11-,12-,14-,15-/m0/s1
InChIKeyDDPSVRSZDXALDS-ZVOPPPCBSA-N
XLogP1.70
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity946

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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
(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
US11358953, Example 25
CID 162712460

Frequently Asked Questions

What is the IUPAC name of WO2021250648, Example 94?
The IUPAC name of WO2021250648, Example 94 (CID 162396458) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for WO2021250648, Example 94?
The canonical SMILES for WO2021250648, Example 94 is CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](CC(F)F)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C.
What is the InChIKey of WO2021250648, Example 94?
The InChIKey is DDPSVRSZDXALDS-ZVOPPPCBSA-N. The full InChI is InChI=1S/C21H26F5N5O4/c1-20(2)11-8-31(18(34)12(6-13(22)23)30-19(35)21(24,25)26)15(14(11)20)17(33)29-10(7-27)5-9-3-4-28-16(9)32/h9-15H,3-6,8H2,1-2H3,(H,28,32)(H,29,33)(H,30,35)/t9-,10-,11-,12-,14-,15-/m0/s1.
What are the key properties of WO2021250648, Example 94?
WO2021250648, Example 94 has a molecular weight of 507.50 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for WO2021250648, Example 94 is sourced from PubChem (CID 162396458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).