tert-butyl N-[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]-N-(2-fluoroethyl)carbamate

C32H35FN8O3 — CID 162427373

IUPACtert-butyl N-[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]-N-(2-fluoroethyl)carbamate
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N(CCF)C(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C32H35FN8O3/c1-32(2,3)44-31(42)39(10-9-33)26-12-27(30-23(13-34)16-37-41(30)20-26)22-6-7-28(35-15-22)38-18-24-11-25(19-38)40(24)17-21-5-8-29(43-4)36-14-21/h5-8,12,14-16,20,24-25H,9-11,17-19H2,1-4H3
InChIKeyNIJQFLWLVOKBKT-UHFFFAOYSA-N
MW598.68 g/mol
LogP4.85
Rot. Bonds8

About tert-butyl N-[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]-N-(2-fluoroethyl)carbamate

tert-butyl N-[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]-N-(2-fluoroethyl)carbamate (PubChem CID 162427373) has the molecular formula C32H35FN8O3 and a molecular weight of 598.68 g/mol. Its IUPAC name is tert-butyl N-[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]-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[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]-N-(2-fluoroethyl)carbamate
PubChem CID162427373
Molecular FormulaC32H35FN8O3
Molecular Weight598.68 g/mol
Exact Mass598.28
IUPAC Nametert-butyl N-[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]-N-(2-fluoroethyl)carbamate
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N(CCF)C(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C32H35FN8O3/c1-32(2,3)44-31(42)39(10-9-33)26-12-27(30-23(13-34)16-37-41(30)20-26)22-6-7-28(35-15-22)38-18-24-11-25(19-38)40(24)17-21-5-8-29(43-4)36-14-21/h5-8,12,14-16,20,24-25H,9-11,17-19H2,1-4H3
InChIKeyNIJQFLWLVOKBKT-UHFFFAOYSA-N
XLogP4.85
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[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]-N-(2-fluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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]-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[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]-N-(2-fluoroethyl)carbamate (CID 162427373) is tert-butyl N-[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]-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[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]-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[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]-N-(2-fluoroethyl)carbamate is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N(CCF)C(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of tert-butyl N-[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]-N-(2-fluoroethyl)carbamate?
The InChIKey is NIJQFLWLVOKBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN8O3/c1-32(2,3)44-31(42)39(10-9-33)26-12-27(30-23(13-34)16-37-41(30)20-26)22-6-7-28(35-15-22)38-18-24-11-25(19-38)40(24)17-21-5-8-29(43-4)36-14-21/h5-8,12,14-16,20,24-25H,9-11,17-19H2,1-4H3.
What are the key properties of tert-butyl N-[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]-N-(2-fluoroethyl)carbamate?
tert-butyl N-[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]-N-(2-fluoroethyl)carbamate has a molecular weight of 598.68 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[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]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 162427373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).