6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate

C97H102BBrF3N21O12S — CID 165091682

IUPAC6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1(O)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC1(O)CCC(=O)CC1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(B(O)O)cn5ncc(C#N)c45)cn2)C3)cn1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(Br)cn5ncc(C#N)c45)cn2)C3)cn1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(C5=CCC(C)(O)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C32H33N7O2.C25H24BN7O3.C25H22BrN7O.C8H11F3O4S.C7H12O2/c1-32(40)9-7-22(8-10-32)24-11-28(31-25(13-33)16-36-39(31)18-24)23-4-5-29(34-15-23)37-19-26-12-27(20-37)38(26)17-21-3-6-30(41-2)35-14-21;1-36-24-5-2-16(9-29-24)12-32-20-7-21(32)15-31(14-20)23-4-3-17(10-28-23)22-6-19(26(34)35)13-33-25(22)18(8-27)11-30-33;1-34-24-5-2-16(9-29-24)12-32-20-7-21(32)15-31(14-20)23-4-3-17(10-28-23)22-6-19(26)13-33-25(22)18(8-27)11-30-33;1-7(12)4-2-6(3-5-7)15-16(13,14)8(9,10)11;1-7(9)4-2-6(8)3-5-7/h3-7,11,14-16,18,26-27,40H,8-10,12,17,19-20H2,1-2H3;2-6,9-11,13,20-21,34-35H,7,12,14-15H2,1H3;2-6,9-11,13,20-21H,7,12,14-15H2,1H3;2,12H,3-5H2,1H3;9H,2-5H2,1H3
InChIKeyWUUANHBQUVEWLF-UHFFFAOYSA-N
MW1933.79 g/mol
LogP11.72
Rot. Bonds19

About 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate

6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 165091682) has the molecular formula C97H102BBrF3N21O12S and a molecular weight of 1933.79 g/mol. Its IUPAC name is 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID165091682
Molecular FormulaC97H102BBrF3N21O12S
Molecular Weight1933.79 g/mol
Exact Mass1931.70
IUPAC Name6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1(O)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC1(O)CCC(=O)CC1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(B(O)O)cn5ncc(C#N)c45)cn2)C3)cn1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(Br)cn5ncc(C#N)c45)cn2)C3)cn1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(C5=CCC(C)(O)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C32H33N7O2.C25H24BN7O3.C25H22BrN7O.C8H11F3O4S.C7H12O2/c1-32(40)9-7-22(8-10-32)24-11-28(31-25(13-33)16-36-39(31)18-24)23-4-5-29(34-15-23)37-19-26-12-27(20-37)38(26)17-21-3-6-30(41-2)35-14-21;1-36-24-5-2-16(9-29-24)12-32-20-7-21(32)15-31(14-20)23-4-3-17(10-28-23)22-6-19(26(34)35)13-33-25(22)18(8-27)11-30-33;1-34-24-5-2-16(9-29-24)12-32-20-7-21(32)15-31(14-20)23-4-3-17(10-28-23)22-6-19(26)13-33-25(22)18(8-27)11-30-33;1-7(12)4-2-6(3-5-7)15-16(13,14)8(9,10)11;1-7(9)4-2-6(8)3-5-7/h3-7,11,14-16,18,26-27,40H,8-10,12,17,19-20H2,1-2H3;2-6,9-11,13,20-21,34-35H,7,12,14-15H2,1H3;2-6,9-11,13,20-21H,7,12,14-15H2,1H3;2,12H,3-5H2,1H3;9H,2-5H2,1H3
InChIKeyWUUANHBQUVEWLF-UHFFFAOYSA-N
XLogP11.72
TPSA409.33 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds19
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001933.79
LogP ≤ 511.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate (CID 165091682) is 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate is CC1(O)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC1(O)CCC(=O)CC1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(B(O)O)cn5ncc(C#N)c45)cn2)C3)cn1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(Br)cn5ncc(C#N)c45)cn2)C3)cn1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(C5=CCC(C)(O)CC5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is WUUANHBQUVEWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2.C25H24BN7O3.C25H22BrN7O.C8H11F3O4S.C7H12O2/c1-32(40)9-7-22(8-10-32)24-11-28(31-25(13-33)16-36-39(31)18-24)23-4-5-29(34-15-23)37-19-26-12-27(20-37)38(26)17-21-3-6-30(41-2)35-14-21;1-36-24-5-2-16(9-29-24)12-32-20-7-21(32)15-31(14-20)23-4-3-17(10-28-23)22-6-19(26(34)35)13-33-25(22)18(8-27)11-30-33;1-34-24-5-2-16(9-29-24)12-32-20-7-21(32)15-31(14-20)23-4-3-17(10-28-23)22-6-19(26)13-33-25(22)18(8-27)11-30-33;1-7(12)4-2-6(3-5-7)15-16(13,14)8(9,10)11;1-7(9)4-2-6(8)3-5-7/h3-7,11,14-16,18,26-27,40H,8-10,12,17,19-20H2,1-2H3;2-6,9-11,13,20-21,34-35H,7,12,14-15H2,1H3;2-6,9-11,13,20-21H,7,12,14-15H2,1H3;2,12H,3-5H2,1H3;9H,2-5H2,1H3.
What are the key properties of 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate?
6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 1933.79 g/mol, XLogP of 11.72, 19 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;[3-cyano-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]boronic acid;4-hydroxy-4-methylcyclohexan-1-one;6-(4-hydroxy-4-methylcyclohexen-1-yl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;(4-hydroxy-4-methylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 165091682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).