4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C30H30F2N6O3 — CID 134435797

IUPAC4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1c(F)cc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cc1F
InChIInChI=1S/C30H30F2N6O3/c1-30(2,39)17-41-23-9-24(28-20(10-33)12-35-38(28)16-23)19-4-5-27(34-11-19)36-14-21-8-22(15-36)37(21)13-18-6-25(31)29(40-3)26(32)7-18/h4-7,9,11-12,16,21-22,39H,8,13-15,17H2,1-3H3
InChIKeyPTHLLEHOQTYYDS-UHFFFAOYSA-N
MW560.61 g/mol
LogP4.17
Rot. Bonds8

About 4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134435797) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is 4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID134435797
Molecular FormulaC30H30F2N6O3
Molecular Weight560.61 g/mol
Exact Mass560.23
IUPAC Name4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1c(F)cc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cc1F
InChIInChI=1S/C30H30F2N6O3/c1-30(2,39)17-41-23-9-24(28-20(10-33)12-35-38(28)16-23)19-4-5-27(34-11-19)36-14-21-8-22(15-36)37(21)13-18-6-25(31)29(40-3)26(32)7-18/h4-7,9,11-12,16,21-22,39H,8,13-15,17H2,1-3H3
InChIKeyPTHLLEHOQTYYDS-UHFFFAOYSA-N
XLogP4.17
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)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-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134435797) is 4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1c(F)cc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cc1F.
What is the InChIKey of 4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is PTHLLEHOQTYYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-30(2,39)17-41-23-9-24(28-20(10-33)12-35-38(28)16-23)19-4-5-27(34-11-19)36-14-21-8-22(15-36)37(21)13-18-6-25(31)29(40-3)26(32)7-18/h4-7,9,11-12,16,21-22,39H,8,13-15,17H2,1-3H3.
What are the key properties of 4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 560.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134435797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).