(1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H30F3N5O3 — CID 167522329

IUPAC(1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C#N)(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)c1cccnc1
InChIInChI=1S/C24H30F3N5O3/c1-21(2,3)17(30-20(35)24(25,26)27)19(34)32-11-14-15(22(14,4)5)16(32)18(33)31-23(6,12-28)13-8-7-9-29-10-13/h7-10,14-17H,11H2,1-6H3,(H,30,35)(H,31,33)/t14-,15-,16-,17+,23?/m0/s1
InChIKeyQNVNDFRFJYPHDC-LHLZACSRSA-N
MW493.53 g/mol
LogP2.51
Rot. Bonds5

About (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167522329) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-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 Name(1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167522329
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name(1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C#N)(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)c1cccnc1
InChIInChI=1S/C24H30F3N5O3/c1-21(2,3)17(30-20(35)24(25,26)27)19(34)32-11-14-15(22(14,4)5)16(32)18(33)31-23(6,12-28)13-8-7-9-29-10-13/h7-10,14-17H,11H2,1-6H3,(H,30,35)(H,31,33)/t14-,15-,16-,17+,23?/m0/s1
InChIKeyQNVNDFRFJYPHDC-LHLZACSRSA-N
XLogP2.51
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

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(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3-pyridin-3-ylpropyl)pyrrolidine-2-carboxamide
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(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-(pyridin-3-yl)cyclohexyl)butan-1-one
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deamino-3Pal-Val-Pro-DL-Val-CF2CF3
CID 44360270
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-3-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885452
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US11351149, Example 90
CID 163283326
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(S)-3-(2-(2-cyanopyrrolidin-1-yl)-2-oxoethylamino)-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 44418262
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CID 44565537
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167522329) is (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-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 (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C#N)(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)c1cccnc1.
What is the InChIKey of (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QNVNDFRFJYPHDC-LHLZACSRSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-21(2,3)17(30-20(35)24(25,26)27)19(34)32-11-14-15(22(14,4)5)16(32)18(33)31-23(6,12-28)13-8-7-9-29-10-13/h7-10,14-17H,11H2,1-6H3,(H,30,35)(H,31,33)/t14-,15-,16-,17+,23?/m0/s1.
What are the key properties of (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(1-cyano-1-pyridin-3-ylethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167522329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).