(1R,2S,5S)-N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H29ClF3N5O3 — CID 167523120

IUPAC(1R,2S,5S)-N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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)c1cncc(Cl)c1
InChIInChI=1S/C24H29ClF3N5O3/c1-21(2,3)17(31-20(36)24(26,27)28)19(35)33-10-14-15(22(14,4)5)16(33)18(34)32-23(6,11-29)12-7-13(25)9-30-8-12/h7-9,14-17H,10H2,1-6H3,(H,31,36)(H,32,34)/t14-,15-,16-,17+,23?/m0/s1
InChIKeyLQMKZCDDZKLRHY-LHLZACSRSA-N
MW527.98 g/mol
LogP3.17
Rot. Bonds5

About (1R,2S,5S)-N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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 167523120) has the molecular formula C24H29ClF3N5O3 and a molecular weight of 527.98 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167523120
Molecular FormulaC24H29ClF3N5O3
Molecular Weight527.98 g/mol
Exact Mass527.19
IUPAC Name(1R,2S,5S)-N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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)c1cncc(Cl)c1
InChIInChI=1S/C24H29ClF3N5O3/c1-21(2,3)17(31-20(36)24(26,27)28)19(35)33-10-14-15(22(14,4)5)16(33)18(34)32-23(6,11-29)12-7-13(25)9-30-8-12/h7-9,14-17H,10H2,1-6H3,(H,31,36)(H,32,34)/t14-,15-,16-,17+,23?/m0/s1
InChIKeyLQMKZCDDZKLRHY-LHLZACSRSA-N
XLogP3.17
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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

(1R,2S,5S)-N-(cyanomethyl)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521394
(1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899326
(1R,2S,5S)-N-[cyano(1,2-oxazol-3-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 167521778
(1R,2S,5S)-N-[cyano(2,7-naphthyridin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167199
(1R,2S,5S)-N-[cyano-(3-ethynyl-[1,2]thiazolo[5,4-c]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 167521306
(1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522929
(1R,2S,5S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171843242
(1R,2S,5S)-N-[cyano-(1-methyl-2-oxopiperidin-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 169194114
(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)-N-[cyano(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-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 167522638
(1R,2S,5S)-N-[cyano(imidazo[1,2-a]pyrimidin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166220
(1R,2S,5S)-N-[cyano(imidazo[1,2-a]pyrimidin-6-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 169193150

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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-(5-chloro-3-pyridinyl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167523120) is (1R,2S,5S)-N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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)c1cncc(Cl)c1.
What is the InChIKey of (1R,2S,5S)-N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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 LQMKZCDDZKLRHY-LHLZACSRSA-N. The full InChI is InChI=1S/C24H29ClF3N5O3/c1-21(2,3)17(31-20(36)24(26,27)28)19(35)33-10-14-15(22(14,4)5)16(33)18(34)32-23(6,11-29)12-7-13(25)9-30-8-12/h7-9,14-17H,10H2,1-6H3,(H,31,36)(H,32,34)/t14-,15-,16-,17+,23?/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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 527.98 g/mol, XLogP of 3.17, 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-(5-chloro-3-pyridinyl)-1-cyanoethyl]-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 167523120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).