(1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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

C28H29F6N5O3 — CID 167521279

IUPAC(1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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
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)c1cncc3c(C(F)(F)F)cccc13)C2(C)C
InChIInChI=1S/C28H29F6N5O3/c1-25(2,3)21(38-24(42)28(32,33)34)23(41)39-12-17-19(26(17,4)5)20(39)22(40)37-18(9-35)15-11-36-10-14-13(15)7-6-8-16(14)27(29,30)31/h6-8,10-11,17-21H,12H2,1-5H3,(H,37,40)(H,38,42)/t17-,18?,19-,20-,21+/m0/s1
InChIKeyFFCXHCDUNWRWOA-DMEROMKCSA-N
MW597.56 g/mol
LogP4.51
Rot. Bonds5

About (1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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

(1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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 (PubChem CID 167521279) has the molecular formula C28H29F6N5O3 and a molecular weight of 597.56 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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
PubChem CID167521279
Molecular FormulaC28H29F6N5O3
Molecular Weight597.56 g/mol
Exact Mass597.22
IUPAC Name(1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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
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)c1cncc3c(C(F)(F)F)cccc13)C2(C)C
InChIInChI=1S/C28H29F6N5O3/c1-25(2,3)21(38-24(42)28(32,33)34)23(41)39-12-17-19(26(17,4)5)20(39)22(40)37-18(9-35)15-11-36-10-14-13(15)7-6-8-16(14)27(29,30)31/h6-8,10-11,17-21H,12H2,1-5H3,(H,37,40)(H,38,42)/t17-,18?,19-,20-,21+/m0/s1
InChIKeyFFCXHCDUNWRWOA-DMEROMKCSA-N
XLogP4.51
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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 with MolForge

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Related Compounds

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide
CID 71655626
(R)-N-((S)-2-(dimethylamino)-3-(2-oxo-1,2-dihydroquinolin-6-yl)propyl)-3-(pyridin-4-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 168300284
US9346814, Ref Cmpd No 10
CID 78140064
US20240336610, Example 14
CID 167451190
US20240336610, Example 22
CID 167451192
US20240336610, Example 12
CID 167451196
US20240336610, Example 29
CID 167451200
US20240336610, Example 33
CID 167451211
US20240336610, Example 36
CID 167993661
N-((2R)-1-(2-(cyclopropylmethyl)-1-oxo-4-(pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 169223304
US20240336610, Example 7
CID 172186588
(1R,2S,5S)-N-[(1S)-2-amino-1-(7-fluoroisoquinolin-4-yl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175639619

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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?
The IUPAC name of (1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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 167521279) is (1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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.
What is the SMILES notation for (1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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?
The canonical SMILES for (1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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 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)c1cncc3c(C(F)(F)F)cccc13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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?
The InChIKey is FFCXHCDUNWRWOA-DMEROMKCSA-N. The full InChI is InChI=1S/C28H29F6N5O3/c1-25(2,3)21(38-24(42)28(32,33)34)23(41)39-12-17-19(26(17,4)5)20(39)22(40)37-18(9-35)15-11-36-10-14-13(15)7-6-8-16(14)27(29,30)31/h6-8,10-11,17-21H,12H2,1-5H3,(H,37,40)(H,38,42)/t17-,18?,19-,20-,21+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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?
(1R,2S,5S)-N-[cyano-[8-(trifluoromethyl)isoquinolin-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 has a molecular weight of 597.56 g/mol, XLogP of 4.51, 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-[cyano-[8-(trifluoromethyl)isoquinolin-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 is sourced from PubChem (CID 167521279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).