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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide

C23H29F6N5O4 — CID 166891665

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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)[C@@H]2[C@@H](CC(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)C(CCC(F)(F)F)NC(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C23H29F6N5O4/c1-21(2)13-10-34(19(37)14(3-5-22(24,25)26)33-20(38)23(27,28)29)15(17(13)21)8-16(35)32-12(9-30)7-11-4-6-31-18(11)36/h11-15,17H,3-8,10H2,1-2H3,(H,31,36)(H,32,35)(H,33,38)/t11-,12-,13-,14?,15+,17-/m0/s1
InChIKeyHBQVQZTVUNJWAN-DLBFRPMSSA-N
MW553.50 g/mol
LogP1.78
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]-5,5,5-trifluoro-1-oxopentan-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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 166891665) has the molecular formula C23H29F6N5O4 and a molecular weight of 553.50 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]-5,5,5-trifluoro-1-oxopentan-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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID166891665
Molecular FormulaC23H29F6N5O4
Molecular Weight553.50 g/mol
Exact Mass553.21
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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)[C@@H]2[C@@H](CC(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)C(CCC(F)(F)F)NC(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C23H29F6N5O4/c1-21(2)13-10-34(19(37)14(3-5-22(24,25)26)33-20(38)23(27,28)29)15(17(13)21)8-16(35)32-12(9-30)7-11-4-6-31-18(11)36/h11-15,17H,3-8,10H2,1-2H3,(H,31,36)(H,32,35)(H,33,38)/t11-,12-,13-,14?,15+,17-/m0/s1
InChIKeyHBQVQZTVUNJWAN-DLBFRPMSSA-N
XLogP1.78
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 51.78
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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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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]-5,5,5-trifluoro-1-oxopentan-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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide (CID 166891665) 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]-5,5,5-trifluoro-1-oxopentan-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]-5,5,5-trifluoro-1-oxopentan-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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide is CC1(C)[C@@H]2[C@@H](CC(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)C(CCC(F)(F)F)NC(=O)C(F)(F)F)C[C@@H]21.
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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is HBQVQZTVUNJWAN-DLBFRPMSSA-N. The full InChI is InChI=1S/C23H29F6N5O4/c1-21(2)13-10-34(19(37)14(3-5-22(24,25)26)33-20(38)23(27,28)29)15(17(13)21)8-16(35)32-12(9-30)7-11-4-6-31-18(11)36/h11-15,17H,3-8,10H2,1-2H3,(H,31,36)(H,32,35)(H,33,38)/t11-,12-,13-,14?,15+,17-/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]-5,5,5-trifluoro-1-oxopentan-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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 553.50 g/mol, XLogP of 1.78, 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]-5,5,5-trifluoro-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 166891665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).