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

C29H29F3N8O — CID 166928155

IUPAC4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4,4,4-trifluorobutylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCCCC(F)(F)F)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C29H29F3N8O/c1-41-27-6-3-19(12-36-27)15-39-23-10-24(39)18-38(17-23)26-5-4-20(13-35-26)25-9-22(34-8-2-7-29(30,31)32)16-40-28(25)21(11-33)14-37-40/h3-6,9,12-14,16,23-24,34H,2,7-8,10,15,17-18H2,1H3
InChIKeyZOJMGHULDFOPDZ-UHFFFAOYSA-N
MW562.60 g/mol
LogP4.89
Rot. Bonds9

About 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 166928155) has the molecular formula C29H29F3N8O and a molecular weight of 562.60 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-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID166928155
Molecular FormulaC29H29F3N8O
Molecular Weight562.60 g/mol
Exact Mass562.24
IUPAC Name4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4,4,4-trifluorobutylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCCCC(F)(F)F)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C29H29F3N8O/c1-41-27-6-3-19(12-36-27)15-39-23-10-24(39)18-38(17-23)26-5-4-20(13-35-26)25-9-22(34-8-2-7-29(30,31)32)16-40-28(25)21(11-33)14-37-40/h3-6,9,12-14,16,23-24,34H,2,7-8,10,15,17-18H2,1H3
InChIKeyZOJMGHULDFOPDZ-UHFFFAOYSA-N
XLogP4.89
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 166928155) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCCCC(F)(F)F)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-(4,4,4-trifluorobutylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is ZOJMGHULDFOPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O/c1-41-27-6-3-19(12-36-27)15-39-23-10-24(39)18-38(17-23)26-5-4-20(13-35-26)25-9-22(34-8-2-7-29(30,31)32)16-40-28(25)21(11-33)14-37-40/h3-6,9,12-14,16,23-24,34H,2,7-8,10,15,17-18H2,1H3.
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-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 562.60 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4,4,4-trifluorobutylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 166928155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).