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]amino]methyl]-3-fluoroazetidine-1-carboxylate

C34H38FN9O3 — CID 162427396

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]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)cn1
InChIInChI=1S/C34H38FN9O3/c1-33(2,3)47-32(45)42-20-34(35,21-42)19-39-25-9-28(31-24(11-36)14-40-44(31)16-25)23-6-7-29(37-13-23)41-17-26-10-27(18-41)43(26)15-22-5-8-30(46-4)38-12-22/h5-9,12-14,16,26-27,39H,10,15,17-21H2,1-4H3
InChIKeyTYJRXGDXGJDMTH-UHFFFAOYSA-N
MW639.74 g/mol
LogP4.51
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]amino]methyl]-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]amino]methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 162427396) has the molecular formula C34H38FN9O3 and a molecular weight of 639.74 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]amino]methyl]-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]amino]methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID162427396
Molecular FormulaC34H38FN9O3
Molecular Weight639.74 g/mol
Exact Mass639.31
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]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)cn1
InChIInChI=1S/C34H38FN9O3/c1-33(2,3)47-32(45)42-20-34(35,21-42)19-39-25-9-28(31-24(11-36)14-40-44(31)16-25)23-6-7-29(37-13-23)41-17-26-10-27(18-41)43(26)15-22-5-8-30(46-4)38-12-22/h5-9,12-14,16,26-27,39H,10,15,17-21H2,1-4H3
InChIKeyTYJRXGDXGJDMTH-UHFFFAOYSA-N
XLogP4.51
TPSA124.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
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]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-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)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 162427396) 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]amino]methyl]-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]amino]methyl]-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]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)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]amino]methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is TYJRXGDXGJDMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN9O3/c1-33(2,3)47-32(45)42-20-34(35,21-42)19-39-25-9-28(31-24(11-36)14-40-44(31)16-25)23-6-7-29(37-13-23)41-17-26-10-27(18-41)43(26)15-22-5-8-30(46-4)38-12-22/h5-9,12-14,16,26-27,39H,10,15,17-21H2,1-4H3.
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]amino]methyl]-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]amino]methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 639.74 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 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]amino]methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 162427396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).