N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H31F3N6O4 — CID 167522218

About N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167522218) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167522218
• Molecular Formula: C29H31F3N6O4
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.24
• IUPAC Name: N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#Cc1cccn2ncc(C(C#N)NC(=O)C3C4C(CN3C(=O)C(NC(=O)C(F)(F)F)[C@@H](C)OC3CCC3)C4(C)C)c12
• InChI: InChI=1S/C29H31F3N6O4/c1-5-16-8-7-11-38-23(16)18(13-34-38)20(12-33)35-25(39)24-21-19(28(21,3)4)14-37(24)26(40)22(36-27(41)29(30,31)32)15(2)42-17-9-6-10-17/h1,7-8,11,13,15,17,19-22,24H,6,9-10,14H2,2-4H3,(H,35,39)(H,36,41)/t15-,19?,20?,21?,22?,24?/m1/s1
• InChIKey: KOBXHLRNUXTJKP-QETFAWBUSA-N
• XLogP: 2.48
• TPSA: 128.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167522218) is N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#Cc1cccn2ncc(C(C#N)NC(=O)C3C4C(CN3C(=O)C(NC(=O)C(F)(F)F)[C@@H](C)OC3CCC3)C4(C)C)c12.

What is the InChIKey of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KOBXHLRNUXTJKP-QETFAWBUSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-5-16-8-7-11-38-23(16)18(13-34-38)20(12-33)35-25(39)24-21-19(28(21,3)4)14-37(24)26(40)22(36-27(41)29(30,31)32)15(2)42-17-9-6-10-17/h1,7-8,11,13,15,17,19-22,24H,6,9-10,14H2,2-4H3,(H,35,39)(H,36,41)/t15-,19?,20?,21?,22?,24?/m1/s1.

What are the key properties of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[(3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167522218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).