(2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide

C28H38F3N5O3 — CID 170631640

IUPAC(2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide
SMILESC.CC(C)(C)CC(=O)N1CC2C([C@H]1C(=O)NC(C#N)Cc1c[nH]c3ccccc13)C2(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C25H32N4O2.C2H2F3NO.CH4/c1-24(2,3)11-20(30)29-14-18-21(25(18,4)5)22(29)23(31)28-16(12-26)10-15-13-27-19-9-7-6-8-17(15)19;3-2(4,5)1(6)7;/h6-9,13,16,18,21-22,27H,10-11,14H2,1-5H3,(H,28,31);(H2,6,7);1H4/t16?,18?,21?,22-;;/m0../s1
InChIKeyUCGDRSBNFUULEJ-BFGJIVIMSA-N
MW549.64 g/mol
LogP4.31
Rot. Bonds5

About (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide

(2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide (PubChem CID 170631640) has the molecular formula C28H38F3N5O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name(2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide
PubChem CID170631640
Molecular FormulaC28H38F3N5O3
Molecular Weight549.64 g/mol
Exact Mass549.29
IUPAC Name(2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide
SMILESC.CC(C)(C)CC(=O)N1CC2C([C@H]1C(=O)NC(C#N)Cc1c[nH]c3ccccc13)C2(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C25H32N4O2.C2H2F3NO.CH4/c1-24(2,3)11-20(30)29-14-18-21(25(18,4)5)22(29)23(31)28-16(12-26)10-15-13-27-19-9-7-6-8-17(15)19;3-2(4,5)1(6)7;/h6-9,13,16,18,21-22,27H,10-11,14H2,1-5H3,(H,28,31);(H2,6,7);1H4/t16?,18?,21?,22-;;/m0../s1
InChIKeyUCGDRSBNFUULEJ-BFGJIVIMSA-N
XLogP4.31
TPSA132.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

methyl N-[(2S)-1-[(3R)-2-[[(1S)-1-cyano-2-(1H-indol-3-yl)ethyl]carbamoyl]-3-methyl-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170631730
N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 3866090
N-[1-cyano-2-(1H-indol-3-yl)ethyl]benzamide
CID 582713
(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170036608
(1R,2S,5S)-N-[(1S,3S)-3-acetyl-1-cyano-5-methylhexyl]-3-[2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167482167
tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
CID 25135384
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193702
3-(1H-indol-3-yl)-2-methyl-N-(2-methyl-2-phenylpropyl)propanamide
CID 70207530
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 176527920
(1R,2S,5S)-N-[cyano-(5-oxo-6H-1,6-naphthyridin-8-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 175933834
2,2-difluoro-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide
CID 138693223
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194200

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide?
The IUPAC name of (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide (CID 170631640) is (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide.
What is the SMILES notation for (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide?
The canonical SMILES for (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide is C.CC(C)(C)CC(=O)N1CC2C([C@H]1C(=O)NC(C#N)Cc1c[nH]c3ccccc13)C2(C)C.NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide?
The InChIKey is UCGDRSBNFUULEJ-BFGJIVIMSA-N. The full InChI is InChI=1S/C25H32N4O2.C2H2F3NO.CH4/c1-24(2,3)11-20(30)29-14-18-21(25(18,4)5)22(29)23(31)28-16(12-26)10-15-13-27-19-9-7-6-8-17(15)19;3-2(4,5)1(6)7;/h6-9,13,16,18,21-22,27H,10-11,14H2,1-5H3,(H,28,31);(H2,6,7);1H4/t16?,18?,21?,22-;;/m0../s1.
What are the key properties of (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide?
(2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide has a molecular weight of 549.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170631640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).