5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile

C28H26F3N7O3 — CID 163595612

IUPAC5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(O)C(F)(F)F)cc5ncc(C#N)n45)cn2)C3)cn1
InChIInChI=1S/C28H26F3N7O3/c1-40-27-5-2-17(10-35-27)13-37-19-6-20(37)15-36(14-19)25-4-3-18(11-33-25)23-7-22(41-16-24(39)28(29,30)31)8-26-34-12-21(9-32)38(23)26/h2-5,7-8,10-12,19-20,24,39H,6,13-16H2,1H3
InChIKeyGTELGPFBXQOUDV-UHFFFAOYSA-N
MW565.56 g/mol
LogP3.44
Rot. Bonds8

About 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile

5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile (PubChem CID 163595612) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile
PubChem CID163595612
Molecular FormulaC28H26F3N7O3
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Name5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(O)C(F)(F)F)cc5ncc(C#N)n45)cn2)C3)cn1
InChIInChI=1S/C28H26F3N7O3/c1-40-27-5-2-17(10-35-27)13-37-19-6-20(37)15-36(14-19)25-4-3-18(11-33-25)23-7-22(41-16-24(39)28(29,30)31)8-26-34-12-21(9-32)38(23)26/h2-5,7-8,10-12,19-20,24,39H,6,13-16H2,1H3
InChIKeyGTELGPFBXQOUDV-UHFFFAOYSA-N
XLogP3.44
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile (CID 163595612) is 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(O)C(F)(F)F)cc5ncc(C#N)n45)cn2)C3)cn1.
What is the InChIKey of 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
The InChIKey is GTELGPFBXQOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-40-27-5-2-17(10-35-27)13-37-19-6-20(37)15-36(14-19)25-4-3-18(11-33-25)23-7-22(41-16-24(39)28(29,30)31)8-26-34-12-21(9-32)38(23)26/h2-5,7-8,10-12,19-20,24,39H,6,13-16H2,1H3.
What are the key properties of 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile?
5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile has a molecular weight of 565.56 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-7-(3,3,3-trifluoro-2-hydroxypropoxy)imidazo[1,2-a]pyridine-3-carbonitrile is sourced from PubChem (CID 163595612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).