(1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H41F3N6O4 — CID 170632059

About (1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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 170632059) has the molecular formula C30H41F3N6O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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: 170632059
• Molecular Formula: C30H41F3N6O4
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.31
• IUPAC Name: (1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)N1CCc2cc(CC(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)c(=O)[nH]c2C1
• InChI: InChI=1S/C30H41F3N6O4/c1-15(2)38-9-8-16-10-17(24(40)36-20(16)14-38)11-18(12-34)35-25(41)22-21-19(29(21,6)7)13-39(22)26(42)23(28(3,4)5)37-27(43)30(31,32)33/h10,15,18-19,21-23H,8-9,11,13-14H2,1-7H3,(H,35,41)(H,36,40)(H,37,43)/t18?,19-,21-,22-,23+/m0/s1
• InChIKey: RRNJZPCJKQEWQG-ZRJGJARCSA-N
• XLogP: 2.27
• TPSA: 138.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170632059) is (1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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)N1CCc2cc(CC(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)c(=O)[nH]c2C1.

What is the InChIKey of (1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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 RRNJZPCJKQEWQG-ZRJGJARCSA-N. The full InChI is InChI=1S/C30H41F3N6O4/c1-15(2)38-9-8-16-10-17(24(40)36-20(16)14-38)11-18(12-34)35-25(41)22-21-19(29(21,6)7)13-39(22)26(42)23(28(3,4)5)37-27(43)30(31,32)33/h10,15,18-19,21-23H,8-9,11,13-14H2,1-7H3,(H,35,41)(H,36,40)(H,37,43)/t18?,19-,21-,22-,23+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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 606.69 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-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 170632059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).