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

C24H30F3N5O4 — CID 170631908

IUPAC(1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1ccc[nH]c1=O)C2(C)C
InChIInChI=1S/C24H30F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-11-14-15(23(14,4)5)16(32)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33/h6-8,13-17H,9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36)/t13?,14-,15-,16-,17+/m0/s1
InChIKeySANUPBXIGZYQTJ-DJVREKRWSA-N
MW509.53 g/mol
LogP1.50
Rot. Bonds6

About (1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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 170631908) has the molecular formula C24H30F3N5O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170631908
Molecular FormulaC24H30F3N5O4
Molecular Weight509.53 g/mol
Exact Mass509.22
IUPAC Name(1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1ccc[nH]c1=O)C2(C)C
InChIInChI=1S/C24H30F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-11-14-15(23(14,4)5)16(32)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33/h6-8,13-17H,9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36)/t13?,14-,15-,16-,17+/m0/s1
InChIKeySANUPBXIGZYQTJ-DJVREKRWSA-N
XLogP1.50
TPSA135.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethylamino)pyridin-1-yl]propanamide
CID 160976956
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethylamino)-1-pyridinyl]propanamide
CID 162396254
(1R,2S,5S)-N-[(E,2S)-5-amino-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178298305
Synthesis of N-((3S, 15S, 18aS, 19aR, 19bS, Z)-3-cyano-19,19-dimethyl-1,6,16-trioxo-1,3,4,5,6,7,8,9,10,13,14,15,16,18,18a,19,19a,19b-octadec ahydro-2H-cyclopropane[3,4]pyrrole[1,2-a][1,4,9]triazacyclooctadecene-15-yl)-2,2,2-trifluoroaceta mide
CID 172181032
N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
CID 172675529
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethylamino)-1-pyridinyl]propanamide
CID 160976957
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethylamino)-1-pyridinyl]propanamide
CID 162478717
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 168857370
(1R,2S,5S)-N-[2-amino-1-(5-methyl-2-oxo-1H-pyridin-4-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193172
(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193665
(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169749075
(3S)-6-acetamido-N-[(1S)-1-cyano-2-[(3S)-1-[2-[3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-[4-methyl-2-oxo-3-(2,2,2-trifluoroethylamino)-1-pyridinyl]-3-oxopropyl]cyclopropyl]-2-oxopyrrolidin-3-yl]ethyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
CID 169990505

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170631908) is (1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1ccc[nH]c1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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 SANUPBXIGZYQTJ-DJVREKRWSA-N. The full InChI is InChI=1S/C24H30F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-11-14-15(23(14,4)5)16(32)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33/h6-8,13-17H,9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36)/t13?,14-,15-,16-,17+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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 509.53 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-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 170631908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).