tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate

C34H37FN8O4 — CID 134496189

IUPACtert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5(F)CN(C(=O)OC(C)(C)C)C5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C34H37FN8O4/c1-33(2,3)47-32(44)41-19-34(35,20-41)21-46-27-10-28(31-24(11-36)14-39-43(31)18-27)23-6-7-29(37-13-23)40-16-25-9-26(17-40)42(25)15-22-5-8-30(45-4)38-12-22/h5-8,10,12-14,18,25-26H,9,15-17,19-21H2,1-4H3
InChIKeyRMSGNZXRGBQCCB-UHFFFAOYSA-N
MW640.72 g/mol
LogP4.47
Rot. Bonds8

About tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate (PubChem CID 134496189) has the molecular formula C34H37FN8O4 and a molecular weight of 640.72 g/mol. Its IUPAC name is tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate
PubChem CID134496189
Molecular FormulaC34H37FN8O4
Molecular Weight640.72 g/mol
Exact Mass640.29
IUPAC Nametert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5(F)CN(C(=O)OC(C)(C)C)C5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C34H37FN8O4/c1-33(2,3)47-32(44)41-19-34(35,20-41)21-46-27-10-28(31-24(11-36)14-39-43(31)18-27)23-6-7-29(37-13-23)40-16-25-9-26(17-40)42(25)15-22-5-8-30(45-4)38-12-22/h5-8,10,12-14,18,25-26H,9,15-17,19-21H2,1-4H3
InChIKeyRMSGNZXRGBQCCB-UHFFFAOYSA-N
XLogP4.47
TPSA121.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[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]-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-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate (CID 134496189) is tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate is COc1ccc(CN2C3CC2CN(c2ccc(-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-[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]-3-fluoroazetidine-1-carboxylate?
The InChIKey is RMSGNZXRGBQCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O4/c1-33(2,3)47-32(44)41-19-34(35,20-41)21-46-27-10-28(31-24(11-36)14-39-43(31)18-27)23-6-7-29(37-13-23)40-16-25-9-26(17-40)42(25)15-22-5-8-30(45-4)38-12-22/h5-8,10,12-14,18,25-26H,9,15-17,19-21H2,1-4H3.
What are the key properties of tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate has a molecular weight of 640.72 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[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]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 134496189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).