N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C21H25F6N5O5 — CID 164701747

IUPACN-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)C2CN(C(=O)[C@H](COC(F)(F)F)NC(=O)C(F)(F)F)C(C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)C21
InChIInChI=1S/C21H25F6N5O5/c1-19(2)11-7-32(17(35)12(8-37-21(25,26)27)31-18(36)20(22,23)24)14(13(11)19)16(34)30-10(6-28)5-9-3-4-29-15(9)33/h9-14H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t9-,10-,11?,12-,13?,14?/m0/s1
InChIKeyQWMCNNRRRXULSO-URDUTFNJSA-N
MW541.45 g/mol
LogP0.59
Rot. Bonds8

About N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 164701747) has the molecular formula C21H25F6N5O5 and a molecular weight of 541.45 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID164701747
Molecular FormulaC21H25F6N5O5
Molecular Weight541.45 g/mol
Exact Mass541.18
IUPAC NameN-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)C2CN(C(=O)[C@H](COC(F)(F)F)NC(=O)C(F)(F)F)C(C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)C21
InChIInChI=1S/C21H25F6N5O5/c1-19(2)11-7-32(17(35)12(8-37-21(25,26)27)31-18(36)20(22,23)24)14(13(11)19)16(34)30-10(6-28)5-9-3-4-29-15(9)33/h9-14H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t9-,10-,11?,12-,13?,14?/m0/s1
InChIKeyQWMCNNRRRXULSO-URDUTFNJSA-N
XLogP0.59
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

Nirmatrelvir
CID 155903259
WO2021250648, Example 1
CID 162396372
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
Nirmatrelvir Impurity 31
CID 168290284
PF-07329267
CID 162396448
US11351149, Example 86
CID 163283236
US11351149, Example 97
CID 163283243
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163283284
US11351149, Example 85
CID 163361997
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163362001
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157194

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 164701747) is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2CN(C(=O)[C@H](COC(F)(F)F)NC(=O)C(F)(F)F)C(C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)C21.
What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QWMCNNRRRXULSO-URDUTFNJSA-N. The full InChI is InChI=1S/C21H25F6N5O5/c1-19(2)11-7-32(17(35)12(8-37-21(25,26)27)31-18(36)20(22,23)24)14(13(11)19)16(34)30-10(6-28)5-9-3-4-29-15(9)33/h9-14H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t9-,10-,11?,12-,13?,14?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 541.45 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethoxy)propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 164701747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).