tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate

C33H36FN9O4 — CID 134436987

IUPACtert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1ccc(CN2C3CC2CN(c2cnc(-c4cc(OCC5(F)CN(C(=O)OC(C)(C)C)C5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C33H36FN9O4/c1-32(2,3)47-31(44)41-18-33(34,19-41)20-46-25-8-26(30-22(9-35)11-39-43(30)17-25)27-12-37-28(13-36-27)40-15-23-7-24(16-40)42(23)14-21-5-6-29(45-4)38-10-21/h5-6,8,10-13,17,23-24H,7,14-16,18-20H2,1-4H3
InChIKeyGXJKOOGHEDURSL-UHFFFAOYSA-N
MW641.71 g/mol
LogP3.87
Rot. Bonds8

About tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 134436987) has the molecular formula C33H36FN9O4 and a molecular weight of 641.71 g/mol. Its IUPAC name is tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
PubChem CID134436987
Molecular FormulaC33H36FN9O4
Molecular Weight641.71 g/mol
Exact Mass641.29
IUPAC Nametert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1ccc(CN2C3CC2CN(c2cnc(-c4cc(OCC5(F)CN(C(=O)OC(C)(C)C)C5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C33H36FN9O4/c1-32(2,3)47-31(44)41-18-33(34,19-41)20-46-25-8-26(30-22(9-35)11-39-43(30)17-25)27-12-37-28(13-36-27)40-15-23-7-24(16-40)42(23)14-21-5-6-29(45-4)38-10-21/h5-6,8,10-13,17,23-24H,7,14-16,18-20H2,1-4H3
InChIKeyGXJKOOGHEDURSL-UHFFFAOYSA-N
XLogP3.87
TPSA134.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-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-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate (CID 134436987) is tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate is COc1ccc(CN2C3CC2CN(c2cnc(-c4cc(OCC5(F)CN(C(=O)OC(C)(C)C)C5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is GXJKOOGHEDURSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN9O4/c1-32(2,3)47-31(44)41-18-33(34,19-41)20-46-25-8-26(30-22(9-35)11-39-43(30)17-25)27-12-37-28(13-36-27)40-15-23-7-24(16-40)42(23)14-21-5-6-29(45-4)38-10-21/h5-6,8,10-13,17,23-24H,7,14-16,18-20H2,1-4H3.
What are the key properties of tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 641.71 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-cyano-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 134436987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).