(1R,2S,5S)-N-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H31F3N6O3 — CID 175933833

About (1R,2S,5S)-N-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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 175933833) has the molecular formula C24H31F3N6O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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: 175933833
• Molecular Formula: C24H31F3N6O3
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.24
• IUPAC Name: (1R,2S,5S)-N-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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)N[C@@]1(C#N)CCc3ccnn3C1)C2(C)C
• InChI: InChI=1S/C24H31F3N6O3/c1-21(2,3)17(30-20(36)24(25,26)27)19(35)32-10-14-15(22(14,4)5)16(32)18(34)31-23(11-28)8-6-13-7-9-29-33(13)12-23/h7,9,14-17H,6,8,10,12H2,1-5H3,(H,30,36)(H,31,34)/t14-,15-,16-,17+,23+/m0/s1
• InChIKey: PXRFGXQOVFOHAK-IDWIBACSSA-N
• XLogP: 1.78
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175933833) is (1R,2S,5S)-N-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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)N[C@@]1(C#N)CCc3ccnn3C1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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 PXRFGXQOVFOHAK-IDWIBACSSA-N. The full InChI is InChI=1S/C24H31F3N6O3/c1-21(2,3)17(30-20(36)24(25,26)27)19(35)32-10-14-15(22(14,4)5)16(32)18(34)31-23(11-28)8-6-13-7-9-29-33(13)12-23/h7,9,14-17H,6,8,10,12H2,1-5H3,(H,30,36)(H,31,34)/t14-,15-,16-,17+,23+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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 508.55 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(6S)-6-cyano-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]-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 175933833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).