6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde

C57H57F3N16O5 — CID 167635614

About 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde

6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 167635614) has the molecular formula C57H57F3N16O5 and a molecular weight of 1103.18 g/mol. Its IUPAC name is 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167635614
• Molecular Formula: C57H57F3N16O5
• Molecular Weight: 1103.18 g/mol
• Exact Mass: 1102.46
• IUPAC Name: 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde
• SMILES: COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N)cn5ncc(C#N)c45)cn2)C3)cn1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NC(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn2)C3)cn1.O=CC(F)(F)F
• InChI: InChI=1S/C30H32N8O3.C25H24N8O.C2HF3O/c1-30(2,3)41-29(39)35-22-9-25(28-21(11-31)14-34-38(28)16-22)20-6-7-26(32-13-20)36-17-23-10-24(18-36)37(23)15-19-5-8-27(40-4)33-12-19;1-34-24-5-2-16(9-29-24)12-32-20-7-21(32)15-31(14-20)23-4-3-17(10-28-23)22-6-19(27)13-33-25(22)18(8-26)11-30-33;3-2(4,5)1-6/h5-9,12-14,16,23-24H,10,15,17-18H2,1-4H3,(H,35,39);2-6,9-11,13,20-21H,7,12,14-15,27H2,1H3;1H
• InChIKey: OKXWQILJZYDCEU-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 246.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.18
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde (CID 167635614) is 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N)cn5ncc(C#N)c45)cn2)C3)cn1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NC(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn2)C3)cn1.O=CC(F)(F)F.

What is the InChIKey of 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde?

The InChIKey is OKXWQILJZYDCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3.C25H24N8O.C2HF3O/c1-30(2,3)41-29(39)35-22-9-25(28-21(11-31)14-34-38(28)16-22)20-6-7-26(32-13-20)36-17-23-10-24(18-36)37(23)15-19-5-8-27(40-4)33-12-19;1-34-24-5-2-16(9-29-24)12-32-20-7-21(32)15-31(14-20)23-4-3-17(10-28-23)22-6-19(27)13-33-25(22)18(8-26)11-30-33;3-2(4,5)1-6/h5-9,12-14,16,23-24H,10,15,17-18H2,1-4H3,(H,35,39);2-6,9-11,13,20-21H,7,12,14-15,27H2,1H3;1H.

What are the key properties of 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde?

6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1103.18 g/mol, XLogP of 7.95, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167635614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).