1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol

C93H103Cl3F10N30O6 — CID 157452657

IUPAC1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol
SMILESCC(C)C(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CC(O)(CC(F)(F)F)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.CCC(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CCC(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.COCC(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C19H22ClFN6O.C19H19F5N6O.C19H22F2N6O2.2C18H20ClFN6O/c1-10(2)17(28)14-9-27(7-6-22-14)19-12(20)8-13(21)16(24-19)15-11-4-3-5-23-18(11)26-25-15;1-18(31,9-19(22,23)24)13-8-30(6-5-25-13)17-12(21)7-11(20)15(27-17)14-10-3-2-4-26-16(10)29-28-14;1-19(28,10-29-2)14-9-27(7-6-22-14)18-13(21)8-12(20)16(24-18)15-11-4-3-5-23-17(11)26-25-15;2*1-2-14(27)13-9-26(7-6-21-13)18-11(19)8-12(20)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h3-5,8,10,14,17,22,28H,6-7,9H2,1-2H3,(H,23,25,26);2-4,7,13,25,31H,5-6,8-9H2,1H3,(H,26,28,29);3-5,8,14,22,28H,6-7,9-10H2,1-2H3,(H,23,25,26);2*3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25)
InChIKeyBSZCBCBRAPKXIN-UHFFFAOYSA-N
MW2033.39 g/mol
LogP11.58
Rot. Bonds21

About 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol

1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol (PubChem CID 157452657) has the molecular formula C93H103Cl3F10N30O6 and a molecular weight of 2033.39 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol
PubChem CID157452657
Molecular FormulaC93H103Cl3F10N30O6
Molecular Weight2033.39 g/mol
Exact Mass2030.76
IUPAC Name1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol
SMILESCC(C)C(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CC(O)(CC(F)(F)F)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.CCC(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CCC(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.COCC(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C19H22ClFN6O.C19H19F5N6O.C19H22F2N6O2.2C18H20ClFN6O/c1-10(2)17(28)14-9-27(7-6-22-14)19-12(20)8-13(21)16(24-19)15-11-4-3-5-23-18(11)26-25-15;1-18(31,9-19(22,23)24)13-8-30(6-5-25-13)17-12(21)7-11(20)15(27-17)14-10-3-2-4-26-16(10)29-28-14;1-19(28,10-29-2)14-9-27(7-6-22-14)18-13(21)8-12(20)16(24-18)15-11-4-3-5-23-17(11)26-25-15;2*1-2-14(27)13-9-26(7-6-21-13)18-11(19)8-12(20)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h3-5,8,10,14,17,22,28H,6-7,9H2,1-2H3,(H,23,25,26);2-4,7,13,25,31H,5-6,8-9H2,1H3,(H,26,28,29);3-5,8,14,22,28H,6-7,9-10H2,1-2H3,(H,23,25,26);2*3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25)
InChIKeyBSZCBCBRAPKXIN-UHFFFAOYSA-N
XLogP11.58
TPSA459.03 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds21
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002033.39
LogP ≤ 511.58
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Analyze 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol (CID 157452657) is 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol is CC(C)C(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CC(O)(CC(F)(F)F)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.CCC(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CCC(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.COCC(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.
What is the InChIKey of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol?
The InChIKey is BSZCBCBRAPKXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O.C19H19F5N6O.C19H22F2N6O2.2C18H20ClFN6O/c1-10(2)17(28)14-9-27(7-6-22-14)19-12(20)8-13(21)16(24-19)15-11-4-3-5-23-18(11)26-25-15;1-18(31,9-19(22,23)24)13-8-30(6-5-25-13)17-12(21)7-11(20)15(27-17)14-10-3-2-4-26-16(10)29-28-14;1-19(28,10-29-2)14-9-27(7-6-22-14)18-13(21)8-12(20)16(24-18)15-11-4-3-5-23-17(11)26-25-15;2*1-2-14(27)13-9-26(7-6-21-13)18-11(19)8-12(20)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h3-5,8,10,14,17,22,28H,6-7,9H2,1-2H3,(H,23,25,26);2-4,7,13,25,31H,5-6,8-9H2,1H3,(H,26,28,29);3-5,8,14,22,28H,6-7,9-10H2,1-2H3,(H,23,25,26);2*3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25).
What are the key properties of 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol?
1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol has a molecular weight of 2033.39 g/mol, XLogP of 11.58, 21 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol;bis(1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol);2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-methoxypropan-2-ol;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 157452657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).