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

C28H28FN7O3 — CID 134435904

IUPAC4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OC[C@@H](C)O)cn5ncc(C#N)c45)cn2)C3)cc1F
InChIInChI=1S/C28H28FN7O3/c1-17(37)16-39-23-7-24(27-20(8-30)11-33-36(27)15-23)19-3-4-26(31-10-19)34-13-21-6-22(14-34)35(21)12-18-5-25(29)28(38-2)32-9-18/h3-5,7,9-11,15,17,21-22,37H,6,12-14,16H2,1-2H3/t17-,21?,22?/m1/s1
InChIKeyZHGQOKZNZZTRDE-PPNDLDFTSA-N
MW529.58 g/mol
LogP3.03
Rot. Bonds8

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

4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134435904) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID134435904
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OC[C@@H](C)O)cn5ncc(C#N)c45)cn2)C3)cc1F
InChIInChI=1S/C28H28FN7O3/c1-17(37)16-39-23-7-24(27-20(8-30)11-33-36(27)15-23)19-3-4-26(31-10-19)34-13-21-6-22(14-34)35(21)12-18-5-25(29)28(38-2)32-9-18/h3-5,7,9-11,15,17,21-22,37H,6,12-14,16H2,1-2H3/t17-,21?,22?/m1/s1
InChIKeyZHGQOKZNZZTRDE-PPNDLDFTSA-N
XLogP3.03
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]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-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134435904) is 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OC[C@@H](C)O)cn5ncc(C#N)c45)cn2)C3)cc1F.
What is the InChIKey of 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is ZHGQOKZNZZTRDE-PPNDLDFTSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-17(37)16-39-23-7-24(27-20(8-30)11-33-36(27)15-23)19-3-4-26(31-10-19)34-13-21-6-22(14-34)35(21)12-18-5-25(29)28(38-2)32-9-18/h3-5,7,9-11,15,17,21-22,37H,6,12-14,16H2,1-2H3/t17-,21?,22?/m1/s1.
What are the key properties of 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 529.58 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134435904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).