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

C28H29N7O3S — CID 155300966

IUPAC4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCS(C)=O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C28H29N7O3S/c1-37-27-6-3-19(12-31-27)15-34-22-9-23(34)17-33(16-22)26-5-4-20(13-30-26)25-10-24(38-7-8-39(2)36)18-35-28(25)21(11-29)14-32-35/h3-6,10,12-14,18,22-23H,7-9,15-17H2,1-2H3
InChIKeyAWGHEJZPATZVPF-UHFFFAOYSA-N
MW543.65 g/mol
LogP2.89
Rot. Bonds9

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

4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155300966) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155300966
Molecular FormulaC28H29N7O3S
Molecular Weight543.65 g/mol
Exact Mass543.21
IUPAC Name4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCS(C)=O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C28H29N7O3S/c1-37-27-6-3-19(12-31-27)15-34-22-9-23(34)17-33(16-22)26-5-4-20(13-30-26)25-10-24(38-7-8-39(2)36)18-35-28(25)21(11-29)14-32-35/h3-6,10,12-14,18,22-23H,7-9,15-17H2,1-2H3
InChIKeyAWGHEJZPATZVPF-UHFFFAOYSA-N
XLogP2.89
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155300966) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCS(C)=O)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is AWGHEJZPATZVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-37-27-6-3-19(12-31-27)15-34-22-9-23(34)17-33(16-22)26-5-4-20(13-30-26)25-10-24(38-7-8-39(2)36)18-35-28(25)21(11-29)14-32-35/h3-6,10,12-14,18,22-23H,7-9,15-17H2,1-2H3.
What are the key properties of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 543.65 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylsulfinylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155300966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).