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

C28H32F3N5O3 — CID 175899427

IUPAC(1R,2S,5S)-N-[cyano-(5-methylisoquinolin-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
SMILESCc1cccc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c12
InChIInChI=1S/C28H32F3N5O3/c1-14-8-7-9-15-11-33-12-16(19(14)15)18(10-32)34-23(37)21-20-17(27(20,5)6)13-36(21)24(38)22(26(2,3)4)35-25(39)28(29,30)31/h7-9,11-12,17-18,20-22H,13H2,1-6H3,(H,34,37)(H,35,39)/t17-,18?,20-,21-,22+/m0/s1
InChIKeyFXCUUOBDUGMHMA-SUZOENNZSA-N
MW543.59 g/mol
LogP3.80
Rot. Bonds5

About (1R,2S,5S)-N-[cyano-(5-methylisoquinolin-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-(5-methylisoquinolin-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 175899427) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-(5-methylisoquinolin-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-(5-methylisoquinolin-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 CID175899427
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC Name(1R,2S,5S)-N-[cyano-(5-methylisoquinolin-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
SMILESCc1cccc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c12
InChIInChI=1S/C28H32F3N5O3/c1-14-8-7-9-15-11-33-12-16(19(14)15)18(10-32)34-23(37)21-20-17(27(20,5)6)13-36(21)24(38)22(26(2,3)4)35-25(39)28(29,30)31/h7-9,11-12,17-18,20-22H,13H2,1-6H3,(H,34,37)(H,35,39)/t17-,18?,20-,21-,22+/m0/s1
InChIKeyFXCUUOBDUGMHMA-SUZOENNZSA-N
XLogP3.80
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[cyano-(5-methylisoquinolin-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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-(5-methylisoquinolin-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-(5-methylisoquinolin-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 175899427) is (1R,2S,5S)-N-[cyano-(5-methylisoquinolin-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-(5-methylisoquinolin-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-(5-methylisoquinolin-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 Cc1cccc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c12.
What is the InChIKey of (1R,2S,5S)-N-[cyano-(5-methylisoquinolin-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 FXCUUOBDUGMHMA-SUZOENNZSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-14-8-7-9-15-11-33-12-16(19(14)15)18(10-32)34-23(37)21-20-17(27(20,5)6)13-36(21)24(38)22(26(2,3)4)35-25(39)28(29,30)31/h7-9,11-12,17-18,20-22H,13H2,1-6H3,(H,34,37)(H,35,39)/t17-,18?,20-,21-,22+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano-(5-methylisoquinolin-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-(5-methylisoquinolin-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 543.59 g/mol, XLogP of 3.80, 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-(5-methylisoquinolin-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 175899427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).