3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol

C89H96Cl3F7N30O3 — CID 157277270

IUPAC3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol
SMILESCC(C)C[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CC(C)C[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.OC1(C2CN(c3nc(-c4[nH]nc5ncccc45)c(F)cc3Cl)CCN2)CCC1.OC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.OC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C19H20ClFN6O.C19H22ClFN6.C19H22F2N6.C16H16ClFN6O.C16H16F2N6O/c20-12-9-13(21)16(15-11-3-1-6-23-17(11)26-25-15)24-18(12)27-8-7-22-14(10-27)19(28)4-2-5-19;1-11(2)8-12-10-27(7-6-22-12)19-14(20)9-15(21)17(24-19)16-13-4-3-5-23-18(13)26-25-16;1-11(2)8-12-10-27(7-6-22-12)19-15(21)9-14(20)17(24-19)16-13-4-3-5-23-18(13)26-25-16;17-11-6-12(18)14(13-10-2-1-3-20-15(10)23-22-13)21-16(11)24-5-4-19-9(7-24)8-25;17-11-6-12(18)16(24-5-4-19-9(7-24)8-25)21-14(11)13-10-2-1-3-20-15(10)23-22-13/h1,3,6,9,14,22,28H,2,4-5,7-8,10H2,(H,23,25,26);2*3-5,9,11-12,22H,6-8,10H2,1-2H3,(H,23,25,26);2*1-3,6,9,19,25H,4-5,7-8H2,(H,20,22,23)/t;2*12-;2*9-/m.1100/s1
InChIKeyAZGFWLPDLAUDSW-UMIVGVEZSA-N
MW1873.30 g/mol
LogP11.92
Rot. Bonds17

About 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol

3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol (PubChem CID 157277270) has the molecular formula C89H96Cl3F7N30O3 and a molecular weight of 1873.30 g/mol. Its IUPAC name is 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol
PubChem CID157277270
Molecular FormulaC89H96Cl3F7N30O3
Molecular Weight1873.30 g/mol
Exact Mass1870.72
IUPAC Name3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol
SMILESCC(C)C[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CC(C)C[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.OC1(C2CN(c3nc(-c4[nH]nc5ncccc45)c(F)cc3Cl)CCN2)CCC1.OC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.OC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C19H20ClFN6O.C19H22ClFN6.C19H22F2N6.C16H16ClFN6O.C16H16F2N6O/c20-12-9-13(21)16(15-11-3-1-6-23-17(11)26-25-15)24-18(12)27-8-7-22-14(10-27)19(28)4-2-5-19;1-11(2)8-12-10-27(7-6-22-12)19-14(20)9-15(21)17(24-19)16-13-4-3-5-23-18(13)26-25-16;1-11(2)8-12-10-27(7-6-22-12)19-15(21)9-14(20)17(24-19)16-13-4-3-5-23-18(13)26-25-16;17-11-6-12(18)14(13-10-2-1-3-20-15(10)23-22-13)21-16(11)24-5-4-19-9(7-24)8-25;17-11-6-12(18)16(24-5-4-19-9(7-24)8-25)21-14(11)13-10-2-1-3-20-15(10)23-22-13/h1,3,6,9,14,22,28H,2,4-5,7-8,10H2,(H,23,25,26);2*3-5,9,11-12,22H,6-8,10H2,1-2H3,(H,23,25,26);2*1-3,6,9,19,25H,4-5,7-8H2,(H,20,22,23)/t;2*12-;2*9-/m.1100/s1
InChIKeyAZGFWLPDLAUDSW-UMIVGVEZSA-N
XLogP11.92
TPSA409.34 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms132
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001873.30
LogP ≤ 511.92
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Analyze 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol?
The IUPAC name of 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol (CID 157277270) is 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol.
What is the SMILES notation for 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol?
The canonical SMILES for 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol is CC(C)C[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.CC(C)C[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.OC1(C2CN(c3nc(-c4[nH]nc5ncccc45)c(F)cc3Cl)CCN2)CCC1.OC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.OC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.
What is the InChIKey of 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol?
The InChIKey is AZGFWLPDLAUDSW-UMIVGVEZSA-N. The full InChI is InChI=1S/C19H20ClFN6O.C19H22ClFN6.C19H22F2N6.C16H16ClFN6O.C16H16F2N6O/c20-12-9-13(21)16(15-11-3-1-6-23-17(11)26-25-15)24-18(12)27-8-7-22-14(10-27)19(28)4-2-5-19;1-11(2)8-12-10-27(7-6-22-12)19-14(20)9-15(21)17(24-19)16-13-4-3-5-23-18(13)26-25-16;1-11(2)8-12-10-27(7-6-22-12)19-15(21)9-14(20)17(24-19)16-13-4-3-5-23-18(13)26-25-16;17-11-6-12(18)14(13-10-2-1-3-20-15(10)23-22-13)21-16(11)24-5-4-19-9(7-24)8-25;17-11-6-12(18)16(24-5-4-19-9(7-24)8-25)21-14(11)13-10-2-1-3-20-15(10)23-22-13/h1,3,6,9,14,22,28H,2,4-5,7-8,10H2,(H,23,25,26);2*3-5,9,11-12,22H,6-8,10H2,1-2H3,(H,23,25,26);2*1-3,6,9,19,25H,4-5,7-8H2,(H,20,22,23)/t;2*12-;2*9-/m.1100/s1.
What are the key properties of 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol?
3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol has a molecular weight of 1873.30 g/mol, XLogP of 11.92, 17 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;1-[4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol;[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol;3-[3,5-difluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol is sourced from PubChem (CID 157277270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).