tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate

C33H44N6O6 — CID 90803765

About tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate (PubChem CID 90803765) has the molecular formula C33H44N6O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate
• PubChem CID: 90803765
• Molecular Formula: C33H44N6O6
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.33
• IUPAC Name: tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate
• SMILES: COCCOc1ccc(C(=O)N(OC(C)(C)C)c2c(C)c(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(C#N)c3ccnn23)cc1
• InChI: InChI=1S/C33H44N6O6/c1-22-28(36-24-10-9-17-37(21-24)31(41)44-32(2,3)4)26(20-34)27-15-16-35-38(27)29(22)39(45-33(5,6)7)30(40)23-11-13-25(14-12-23)43-19-18-42-8/h11-16,24,36H,9-10,17-19,21H2,1-8H3/t24-/m1/s1
• InChIKey: PJUJSPLQLQLVIZ-XMMPIXPASA-N
• XLogP: 5.73
• TPSA: 130.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate (CID 90803765) is tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate is COCCOc1ccc(C(=O)N(OC(C)(C)C)c2c(C)c(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(C#N)c3ccnn23)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate?

The InChIKey is PJUJSPLQLQLVIZ-XMMPIXPASA-N. The full InChI is InChI=1S/C33H44N6O6/c1-22-28(36-24-10-9-17-37(21-24)31(41)44-32(2,3)4)26(20-34)27-15-16-35-38(27)29(22)39(45-33(5,6)7)30(40)23-11-13-25(14-12-23)43-19-18-42-8/h11-16,24,36H,9-10,17-19,21H2,1-8H3/t24-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 620.75 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90803765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).