(1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H28ClF3N6O3 — CID 167521883

About (1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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 167521883) has the molecular formula C25H28ClF3N6O3 and a molecular weight of 552.99 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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: 167521883
• Molecular Formula: C25H28ClF3N6O3
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.19
• IUPAC Name: (1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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)c1cnn3cccc(Cl)c13)C2(C)C
• InChI: InChI=1S/C25H28ClF3N6O3/c1-23(2,3)19(33-22(38)25(27,28)29)21(37)34-11-13-16(24(13,4)5)18(34)20(36)32-15(9-30)12-10-31-35-8-6-7-14(26)17(12)35/h6-8,10,13,15-16,18-19H,11H2,1-5H3,(H,32,36)(H,33,38)/t13-,15?,16-,18-,19+/m0/s1
• InChIKey: BNVMQACAOKNZFS-YMYXKPMNSA-N
• XLogP: 3.24
• TPSA: 119.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521883) is (1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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)c1cnn3cccc(Cl)c13)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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 BNVMQACAOKNZFS-YMYXKPMNSA-N. The full InChI is InChI=1S/C25H28ClF3N6O3/c1-23(2,3)19(33-22(38)25(27,28)29)21(37)34-11-13-16(24(13,4)5)18(34)20(36)32-15(9-30)12-10-31-35-8-6-7-14(26)17(12)35/h6-8,10,13,15-16,18-19H,11H2,1-5H3,(H,32,36)(H,33,38)/t13-,15?,16-,18-,19+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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 552.99 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(4-chloropyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-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 167521883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).