tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C38H43F3N8O6 — CID 134496354

IUPACtert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5CCN(C(=O)OC(C)(C)C)CC5)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H42N8O4.C2HF3O2/c1-36(2,3)48-35(45)41-11-9-24(10-12-41)23-47-30-14-31(34-27(15-37)18-40-44(34)22-30)26-6-7-32(38-17-26)42-20-28-13-29(21-42)43(28)19-25-5-8-33(46-4)39-16-25;3-2(4,5)1(6)7/h5-8,14,16-18,22,24,28-29H,9-13,19-21,23H2,1-4H3;(H,6,7)
InChIKeyDBIQKCFXTJLNEK-UHFFFAOYSA-N
MW764.81 g/mol
LogP5.79
Rot. Bonds8

About tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 134496354) has the molecular formula C38H43F3N8O6 and a molecular weight of 764.81 g/mol. Its IUPAC name is tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID134496354
Molecular FormulaC38H43F3N8O6
Molecular Weight764.81 g/mol
Exact Mass764.33
IUPAC Nametert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5CCN(C(=O)OC(C)(C)C)CC5)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H42N8O4.C2HF3O2/c1-36(2,3)48-35(45)41-11-9-24(10-12-41)23-47-30-14-31(34-27(15-37)18-40-44(34)22-30)26-6-7-32(38-17-26)42-20-28-13-29(21-42)43(28)19-25-5-8-33(46-4)39-16-25;3-2(4,5)1(6)7/h5-8,14,16-18,22,24,28-29H,9-13,19-21,23H2,1-4H3;(H,6,7)
InChIKeyDBIQKCFXTJLNEK-UHFFFAOYSA-N
XLogP5.79
TPSA158.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.81
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 134496354) is tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5CCN(C(=O)OC(C)(C)C)CC5)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is DBIQKCFXTJLNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O4.C2HF3O2/c1-36(2,3)48-35(45)41-11-9-24(10-12-41)23-47-30-14-31(34-27(15-37)18-40-44(34)22-30)26-6-7-32(38-17-26)42-20-28-13-29(21-42)43(28)19-25-5-8-33(46-4)39-16-25;3-2(4,5)1(6)7/h5-8,14,16-18,22,24,28-29H,9-13,19-21,23H2,1-4H3;(H,6,7).
What are the key properties of tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 764.81 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[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]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134496354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).