(1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H29F3N6O3 — CID 167523385

About (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167523385) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167523385
• Molecular Formula: C24H29F3N6O3
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.23
• IUPAC Name: (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=C[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C)[C@@H]([C@H]1C(=O)NC(C#N)c1cnn3c1CCCC3)C2(C)C
• InChI: InChI=1S/C24H29F3N6O3/c1-5-14(31-21(36)24(25,26)27)20(35)32-12-23(4)18(22(23,2)3)17(32)19(34)30-15(10-28)13-11-29-33-9-7-6-8-16(13)33/h5,11,14-15,17-18H,1,6-9,12H2,2-4H3,(H,30,34)(H,31,36)/t14-,15?,17-,18-,23?/m0/s1
• InChIKey: CMYKXYQWJZCRRI-SRDUSCLPSA-N
• XLogP: 2.01
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167523385) is (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=C[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C)[C@@H]([C@H]1C(=O)NC(C#N)c1cnn3c1CCCC3)C2(C)C.

What is the InChIKey of (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is CMYKXYQWJZCRRI-SRDUSCLPSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-5-14(31-21(36)24(25,26)27)20(35)32-12-23(4)18(22(23,2)3)17(32)19(34)30-15(10-28)13-11-29-33-9-7-6-8-16(13)33/h5,11,14-15,17-18H,1,6-9,12H2,2-4H3,(H,30,34)(H,31,36)/t14-,15?,17-,18-,23?/m0/s1.

What are the key properties of (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[cyano(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl]-5,6,6-trimethyl-3-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167523385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).