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

C27H30F3N5O3 — CID 167451192

IUPAC(1R,2S,5S)-N-[cyano(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)c1cncc3ccccc13)C2(C)C
InChIInChI=1S/C27H30F3N5O3/c1-25(2,3)21(34-24(38)27(28,29)30)23(37)35-13-17-19(26(17,4)5)20(35)22(36)33-18(10-31)16-12-32-11-14-8-6-7-9-15(14)16/h6-9,11-12,17-21H,13H2,1-5H3,(H,33,36)(H,34,38)/t17-,18?,19-,20-,21+/m0/s1
InChIKeyNHOBLOOBXKWDAG-DMEROMKCSA-N
MW529.56 g/mol
LogP3.49
Rot. Bonds5

About (1R,2S,5S)-N-[cyano(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(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 167451192) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano(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(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 CID167451192
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Name(1R,2S,5S)-N-[cyano(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)c1cncc3ccccc13)C2(C)C
InChIInChI=1S/C27H30F3N5O3/c1-25(2,3)21(34-24(38)27(28,29)30)23(37)35-13-17-19(26(17,4)5)20(35)22(36)33-18(10-31)16-12-32-11-14-8-6-7-9-15(14)16/h6-9,11-12,17-21H,13H2,1-5H3,(H,33,36)(H,34,38)/t17-,18?,19-,20-,21+/m0/s1
InChIKeyNHOBLOOBXKWDAG-DMEROMKCSA-N
XLogP3.49
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[cyano(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

US11351149, Example 90
CID 163283326
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-4-carboxamide
CID 71655624
US9346814, Ref Cmpd No 8
CID 78140062
(R)-N-((S)-2-(dimethylamino)-3-(2-oxo-1,2-dihydroquinolin-6-yl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 168300283
(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
WO2021250648, Example 90
CID 162396454
US10166214, Example 90
CID 117709168
US20240336610, Example 14
CID 167451190
US20240336610, Example 16
CID 167451194
US20240336610, Example 12
CID 167451196
US20240336610, Example 29
CID 167451200
US20240336610, Example 11
CID 167451207

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano(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(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 167451192) is (1R,2S,5S)-N-[cyano(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(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(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)c1cncc3ccccc13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cyano(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 NHOBLOOBXKWDAG-DMEROMKCSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-25(2,3)21(34-24(38)27(28,29)30)23(37)35-13-17-19(26(17,4)5)20(35)22(36)33-18(10-31)16-12-32-11-14-8-6-7-9-15(14)16/h6-9,11-12,17-21H,13H2,1-5H3,(H,33,36)(H,34,38)/t17-,18?,19-,20-,21+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano(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(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 529.56 g/mol, XLogP of 3.49, 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(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 167451192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).