(1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H29ClF3N5O4 — CID 167521554

IUPAC(1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCO[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cncc3cccc(Cl)c13)C2(C)C
InChIInChI=1S/C27H29ClF3N5O4/c1-13(40-4)21(35-25(39)27(29,30)31)24(38)36-12-17-20(26(17,2)3)22(36)23(37)34-16(9-32)8-15-11-33-10-14-6-5-7-18(28)19(14)15/h5-7,10-11,13,16-17,20-22H,8,12H2,1-4H3,(H,34,37)(H,35,39)/t13-,16?,17+,20+,21+,22+/m1/s1
InChIKeyCIOYKRXHGTWEIH-ISDOHUCRSA-N
MW580.01 g/mol
LogP3.00
Rot. Bonds8

About (1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521554) has the molecular formula C27H29ClF3N5O4 and a molecular weight of 580.01 g/mol. Its IUPAC name is (1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-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-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167521554
Molecular FormulaC27H29ClF3N5O4
Molecular Weight580.01 g/mol
Exact Mass579.19
IUPAC Name(1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCO[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cncc3cccc(Cl)c13)C2(C)C
InChIInChI=1S/C27H29ClF3N5O4/c1-13(40-4)21(35-25(39)27(29,30)31)24(38)36-12-17-20(26(17,2)3)22(36)23(37)34-16(9-32)8-15-11-33-10-14-6-5-7-18(28)19(14)15/h5-7,10-11,13,16-17,20-22H,8,12H2,1-4H3,(H,34,37)(H,35,39)/t13-,16?,17+,20+,21+,22+/m1/s1
InChIKeyCIOYKRXHGTWEIH-ISDOHUCRSA-N
XLogP3.00
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.01
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

US20240336610, Example 22
CID 167451192
(1R,2S,5S)-N-[1-cyano-2-(5-prop-1-ynylisoquinolin-4-yl)ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521260
N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167521353
(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
CID 167521389
(1R,2S,5S)-N-[(5-bromoisoquinolin-4-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521529
(2S)-N-[1-cyano-2-(5-prop-1-ynylisoquinolin-4-yl)ethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
CID 167521531
(1S,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521702
N-[cyano(isoquinolin-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 167521789
(1R,2S,5S)-N-[1-cyano-4-(5-ethynylisoquinolin-4-yl)butyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclobutyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521880
(2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane
CID 167521891
N-[cyano-(7,8-dichloroisoquinolin-4-yl)methyl]formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521911
(2S)-N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167522002

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-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-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521554) is (1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-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-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-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-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CO[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cncc3cccc(Cl)c13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is CIOYKRXHGTWEIH-ISDOHUCRSA-N. The full InChI is InChI=1S/C27H29ClF3N5O4/c1-13(40-4)21(35-25(39)27(29,30)31)24(38)36-12-17-20(26(17,2)3)22(36)23(37)34-16(9-32)8-15-11-33-10-14-6-5-7-18(28)19(14)15/h5-7,10-11,13,16-17,20-22H,8,12H2,1-4H3,(H,34,37)(H,35,39)/t13-,16?,17+,20+,21+,22+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 580.01 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[2-(5-chloroisoquinolin-4-yl)-1-cyanoethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167521554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).