(1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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

C27H34F3N5O5 — CID 170631979

About (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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

(1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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 170631979) has the molecular formula C27H34F3N5O5 and a molecular weight of 565.59 g/mol. Its IUPAC name is (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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: (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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: 170631979
• Molecular Formula: C27H34F3N5O5
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.25
• IUPAC Name: (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@H]([C@H]1C(=O)NC(C#N)Cc1cc3c([nH]c1=O)CCOC3)C2(C)C
• InChI: InChI=1S/C27H34F3N5O5/c1-25(2,3)20(34-24(39)27(28,29)30)23(38)35-11-16-18(26(16,4)5)19(35)22(37)32-15(10-31)9-13-8-14-12-40-7-6-17(14)33-21(13)36/h8,15-16,18-20H,6-7,9,11-12H2,1-5H3,(H,32,37)(H,33,36)(H,34,39)/t15?,16-,18+,19-,20+/m0/s1
• InChIKey: SBRSLPTZSQIXFR-YMENZEPJSA-N
• XLogP: 1.57
• TPSA: 144.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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 (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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 170631979) is (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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 (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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 (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@H]([C@H]1C(=O)NC(C#N)Cc1cc3c([nH]c1=O)CCOC3)C2(C)C.

What is the InChIKey of (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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 SBRSLPTZSQIXFR-YMENZEPJSA-N. The full InChI is InChI=1S/C27H34F3N5O5/c1-25(2,3)20(34-24(39)27(28,29)30)23(38)35-11-16-18(26(16,4)5)19(35)22(37)32-15(10-31)9-13-8-14-12-40-7-6-17(14)33-21(13)36/h8,15-16,18-20H,6-7,9,11-12H2,1-5H3,(H,32,37)(H,33,36)(H,34,39)/t15?,16-,18+,19-,20+/m0/s1.

What are the key properties of (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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?

(1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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 565.59 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S)-N-[1-cyano-2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-b]pyridin-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 170631979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).