6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H28FN9O2 — CID 134436683

IUPAC6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2cnc(-c4cc(OCC5(F)CNC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C28H28FN9O2/c1-39-26-3-2-18(7-34-26)11-37-20-4-21(37)13-36(12-20)25-10-32-24(9-33-25)23-5-22(40-17-28(29)15-31-16-28)14-38-27(23)19(6-30)8-35-38/h2-3,5,7-10,14,20-21,31H,4,11-13,15-17H2,1H3
InChIKeyASNFJIMKRCKGHE-UHFFFAOYSA-N
MW541.59 g/mol
LogP2.22
Rot. Bonds8

About 6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134436683) has the molecular formula C28H28FN9O2 and a molecular weight of 541.59 g/mol. Its IUPAC name is 6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID134436683
Molecular FormulaC28H28FN9O2
Molecular Weight541.59 g/mol
Exact Mass541.23
IUPAC Name6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2cnc(-c4cc(OCC5(F)CNC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C28H28FN9O2/c1-39-26-3-2-18(7-34-26)11-37-20-4-21(37)13-36(12-20)25-10-32-24(9-33-25)23-5-22(40-17-28(29)15-31-16-28)14-38-27(23)19(6-30)8-35-38/h2-3,5,7-10,14,20-21,31H,4,11-13,15-17H2,1H3
InChIKeyASNFJIMKRCKGHE-UHFFFAOYSA-N
XLogP2.22
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134436683) is 6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2cnc(-c4cc(OCC5(F)CNC5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is ASNFJIMKRCKGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O2/c1-39-26-3-2-18(7-34-26)11-37-20-4-21(37)13-36(12-20)25-10-32-24(9-33-25)23-5-22(40-17-28(29)15-31-16-28)14-38-27(23)19(6-30)8-35-38/h2-3,5,7-10,14,20-21,31H,4,11-13,15-17H2,1H3.
What are the key properties of 6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 541.59 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoroazetidin-3-yl)methoxy]-4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134436683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).