1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol

C91H109FN17O12P3 — CID 167660353

IUPAC1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol
SMILESCC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)Cc3ccccc3)nc2)c2c(P(C)(C)=O)cnn2c1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(P(C)(C)=O)c45)cn2)C3)cn1.COc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(P(C)(C)=O)c45)cn2)C3)cc1F
InChIInChI=1S/C31H36N5O4P.C30H36FN6O4P.C30H37N6O4P/c1-31(2,38)20-40-25-14-26(30-27(41(3,4)39)16-33-35(30)19-25)22-10-11-28(32-15-22)34-17-23-13-24(18-34)36(23)29(37)12-21-8-6-5-7-9-21;1-30(2,38)18-41-23-10-24(28-26(42(4,5)39)13-34-37(28)17-23)20-6-7-27(32-12-20)35-15-21-9-22(16-35)36(21)14-19-8-25(31)29(40-3)33-11-19;1-30(2,37)19-40-24-11-25(29-26(41(4,5)38)14-33-36(29)18-24)21-7-8-27(31-13-21)34-16-22-10-23(17-34)35(22)15-20-6-9-28(39-3)32-12-20/h5-11,14-16,19,23-24,38H,12-13,17-18,20H2,1-4H3;6-8,10-13,17,21-22,38H,9,14-16,18H2,1-5H3;6-9,11-14,18,22-23,37H,10,15-17,19H2,1-5H3
InChIKeyRWBSYDGRXVGWFX-UHFFFAOYSA-N
MW1744.90 g/mol
LogP11.29
Rot. Bonds26

About 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol

1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol (PubChem CID 167660353) has the molecular formula C91H109FN17O12P3 and a molecular weight of 1744.90 g/mol. Its IUPAC name is 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol
PubChem CID167660353
Molecular FormulaC91H109FN17O12P3
Molecular Weight1744.90 g/mol
Exact Mass1743.76
IUPAC Name1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol
SMILESCC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)Cc3ccccc3)nc2)c2c(P(C)(C)=O)cnn2c1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(P(C)(C)=O)c45)cn2)C3)cn1.COc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(P(C)(C)=O)c45)cn2)C3)cc1F
InChIInChI=1S/C31H36N5O4P.C30H36FN6O4P.C30H37N6O4P/c1-31(2,38)20-40-25-14-26(30-27(41(3,4)39)16-33-35(30)19-25)22-10-11-28(32-15-22)34-17-23-13-24(18-34)36(23)29(37)12-21-8-6-5-7-9-21;1-30(2,38)18-41-23-10-24(28-26(42(4,5)39)13-34-37(28)17-23)20-6-7-27(32-12-20)35-15-21-9-22(16-35)36(21)14-19-8-25(31)29(40-3)33-11-19;1-30(2,37)19-40-24-11-25(29-26(41(4,5)38)14-33-36(29)18-24)21-7-8-27(31-13-21)34-16-22-10-23(17-34)35(22)15-20-6-9-28(39-3)32-12-20/h5-11,14-16,19,23-24,38H,12-13,17-18,20H2,1-4H3;6-8,10-13,17,21-22,38H,9,14-16,18H2,1-5H3;6-9,11-14,18,22-23,37H,10,15-17,19H2,1-5H3
InChIKeyRWBSYDGRXVGWFX-UHFFFAOYSA-N
XLogP11.29
TPSA310.91 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.90
LogP ≤ 511.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol (CID 167660353) is 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol is CC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)Cc3ccccc3)nc2)c2c(P(C)(C)=O)cnn2c1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(P(C)(C)=O)c45)cn2)C3)cn1.COc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(P(C)(C)=O)c45)cn2)C3)cc1F.
What is the InChIKey of 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol?
The InChIKey is RWBSYDGRXVGWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N5O4P.C30H36FN6O4P.C30H37N6O4P/c1-31(2,38)20-40-25-14-26(30-27(41(3,4)39)16-33-35(30)19-25)22-10-11-28(32-15-22)34-17-23-13-24(18-34)36(23)29(37)12-21-8-6-5-7-9-21;1-30(2,38)18-41-23-10-24(28-26(42(4,5)39)13-34-37(28)17-23)20-6-7-27(32-12-20)35-15-21-9-22(16-35)36(21)14-19-8-25(31)29(40-3)33-11-19;1-30(2,37)19-40-24-11-25(29-26(41(4,5)38)14-33-36(29)18-24)21-7-8-27(31-13-21)34-16-22-10-23(17-34)35(22)15-20-6-9-28(39-3)32-12-20/h5-11,14-16,19,23-24,38H,12-13,17-18,20H2,1-4H3;6-8,10-13,17,21-22,38H,9,14-16,18H2,1-5H3;6-9,11-14,18,22-23,37H,10,15-17,19H2,1-5H3.
What are the key properties of 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol?
1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol has a molecular weight of 1744.90 g/mol, XLogP of 11.29, 26 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-dimethylphosphoryl-4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;1-[3-[5-[3-dimethylphosphoryl-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-phenylethanone;1-[3-dimethylphosphoryl-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 167660353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).