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

C27H25F3N8O — CID 166057835

IUPAC4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCC(F)(F)F)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C27H25F3N8O/c1-39-25-5-2-17(9-33-25)12-37-21-7-22(37)15-36(14-21)24-4-3-18(10-32-24)23-6-20(34-16-27(28,29)30)13-38-26(23)19(8-31)11-35-38/h2-6,9-11,13,21-22,34H,7,12,14-16H2,1H3
InChIKeyXKPCETVYVJXUSY-UHFFFAOYSA-N
MW534.55 g/mol
LogP4.11
Rot. Bonds7

About 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2,2,2-trifluoroethylamino)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-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 166057835) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 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-(2,2,2-trifluoroethylamino)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-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID166057835
Molecular FormulaC27H25F3N8O
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCC(F)(F)F)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C27H25F3N8O/c1-39-25-5-2-17(9-33-25)12-37-21-7-22(37)15-36(14-21)24-4-3-18(10-32-24)23-6-20(34-16-27(28,29)30)13-38-26(23)19(8-31)11-35-38/h2-6,9-11,13,21-22,34H,7,12,14-16H2,1H3
InChIKeyXKPCETVYVJXUSY-UHFFFAOYSA-N
XLogP4.11
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2,2,2-trifluoroethylamino)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-(2,2,2-trifluoroethylamino)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-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 166057835) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2,2,2-trifluoroethylamino)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-(2,2,2-trifluoroethylamino)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-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCC(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-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is XKPCETVYVJXUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-39-25-5-2-17(9-33-25)12-37-21-7-22(37)15-36(14-21)24-4-3-18(10-32-24)23-6-20(34-16-27(28,29)30)13-38-26(23)19(8-31)11-35-38/h2-6,9-11,13,21-22,34H,7,12,14-16H2,1H3.
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-(2,2,2-trifluoroethylamino)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-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 534.55 g/mol, XLogP of 4.11, 7 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-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 166057835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).