N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide

C24H31F6N5O4 — CID 166891533

IUPACN-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCC(C(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1CC(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(F)(F)F
InChIInChI=1S/C24H31F6N5O4/c1-4-13(23(25,26)27)18(34-21(39)24(28,29)30)20(38)35-10-14-17(22(14,2)3)15(35)8-16(36)33-12(9-31)7-11-5-6-32-19(11)37/h11-15,17-18H,4-8,10H2,1-3H3,(H,32,37)(H,33,36)(H,34,39)/t11-,12-,13?,14-,15+,17-,18?/m0/s1
InChIKeyUBKDBWKDIDNXGI-NGZZXDRASA-N
MW567.53 g/mol
LogP2.03
Rot. Bonds9

About N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide

N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 166891533) has the molecular formula C24H31F6N5O4 and a molecular weight of 567.53 g/mol. Its IUPAC name is N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID166891533
Molecular FormulaC24H31F6N5O4
Molecular Weight567.53 g/mol
Exact Mass567.23
IUPAC NameN-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCC(C(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1CC(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(F)(F)F
InChIInChI=1S/C24H31F6N5O4/c1-4-13(23(25,26)27)18(34-21(39)24(28,29)30)20(38)35-10-14-17(22(14,2)3)15(35)8-16(36)33-12(9-31)7-11-5-6-32-19(11)37/h11-15,17-18H,4-8,10H2,1-3H3,(H,32,37)(H,33,36)(H,34,39)/t11-,12-,13?,14-,15+,17-,18?/m0/s1
InChIKeyUBKDBWKDIDNXGI-NGZZXDRASA-N
XLogP2.03
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.53
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

Nirmatrelvir
CID 155903259
WO2021250648, Example 1
CID 162396372
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
US11358953, Example 25
CID 162712460
US11358953, Example 27
CID 162712462
US11358953, Example 28
CID 162712482
US11358953, Example 26
CID 162712489
US11358953, Example 29
CID 162712498
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163362007

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide (CID 166891533) is N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide is CCC(C(NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1CC(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(F)(F)F.
What is the InChIKey of N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is UBKDBWKDIDNXGI-NGZZXDRASA-N. The full InChI is InChI=1S/C24H31F6N5O4/c1-4-13(23(25,26)27)18(34-21(39)24(28,29)30)20(38)35-10-14-17(22(14,2)3)15(35)8-16(36)33-12(9-31)7-11-5-6-32-19(11)37/h11-15,17-18H,4-8,10H2,1-3H3,(H,32,37)(H,33,36)(H,34,39)/t11-,12-,13?,14-,15+,17-,18?/m0/s1.
What are the key properties of N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide?
N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 567.53 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R,2R,5S)-2-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 166891533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).