tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate

C35H38F2N8O3 — CID 162427400

IUPACtert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCC5(F)CN(C(=O)OC(C)(C)C)C5)cn5ncc(C#N)c45)cn2)C3)cc1F
InChIInChI=1S/C35H38F2N8O3/c1-34(2,3)48-33(46)43-20-35(37,21-43)19-40-25-10-28(32-24(12-38)14-41-45(32)16-25)23-6-8-31(39-13-23)42-17-26-11-27(18-42)44(26)15-22-5-7-30(47-4)29(36)9-22/h5-10,13-14,16,26-27,40H,11,15,17-21H2,1-4H3
InChIKeyAFZXXSCBNZPCRA-UHFFFAOYSA-N
MW656.74 g/mol
LogP5.25
Rot. Bonds8

About tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 162427400) has the molecular formula C35H38F2N8O3 and a molecular weight of 656.74 g/mol. Its IUPAC name is tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID162427400
Molecular FormulaC35H38F2N8O3
Molecular Weight656.74 g/mol
Exact Mass656.30
IUPAC Nametert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCC5(F)CN(C(=O)OC(C)(C)C)C5)cn5ncc(C#N)c45)cn2)C3)cc1F
InChIInChI=1S/C35H38F2N8O3/c1-34(2,3)48-33(46)43-20-35(37,21-43)19-40-25-10-28(32-24(12-38)14-41-45(32)16-25)23-6-8-31(39-13-23)42-17-26-11-27(18-42)44(26)15-22-5-7-30(47-4)29(36)9-22/h5-10,13-14,16,26-27,40H,11,15,17-21H2,1-4H3
InChIKeyAFZXXSCBNZPCRA-UHFFFAOYSA-N
XLogP5.25
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate (CID 162427400) is tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCC5(F)CN(C(=O)OC(C)(C)C)C5)cn5ncc(C#N)c45)cn2)C3)cc1F.
What is the InChIKey of tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is AFZXXSCBNZPCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N8O3/c1-34(2,3)48-33(46)43-20-35(37,21-43)19-40-25-10-28(32-24(12-38)14-41-45(32)16-25)23-6-8-31(39-13-23)42-17-26-11-27(18-42)44(26)15-22-5-7-30(47-4)29(36)9-22/h5-10,13-14,16,26-27,40H,11,15,17-21H2,1-4H3.
What are the key properties of tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 656.74 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[3-cyano-4-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]amino]methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 162427400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).