3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one

C54H67F3N18O — CID 159928485

IUPAC3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one
SMILESCC(C)C(F)(F)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@H]1N.O=C1CNCCN1c1cccc(-c2[nH]nc3ncccc23)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H26N6.C19H21F3N6.C15H14N6O.3H2/c1-13(2)11-14-12-26(10-8-16(14)21)18-7-3-6-17(23-18)19-15-5-4-9-22-20(15)25-24-19;1-11(2)19(21,22)14-10-28(9-8-23-14)15-6-5-13(20)17(25-15)16-12-4-3-7-24-18(12)27-26-16;22-13-9-16-7-8-21(13)12-5-1-4-11(18-12)14-10-3-2-6-17-15(10)20-19-14;;;/h3-7,9,13-14,16H,8,10-12,21H2,1-2H3,(H,22,24,25);3-7,11,14,23H,8-10H2,1-2H3,(H,24,26,27);1-6,16H,7-9H2,(H,17,19,20);3*1H/t14-,16+;;;;;/m0...../s1
InChIKeyNZIHWHLNLDUSJW-IHTUPVNESA-N
MW1041.25 g/mol
LogP8.14
Rot. Bonds10

About 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one

3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one (PubChem CID 159928485) has the molecular formula C54H67F3N18O and a molecular weight of 1041.25 g/mol. Its IUPAC name is 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one
PubChem CID159928485
Molecular FormulaC54H67F3N18O
Molecular Weight1041.25 g/mol
Exact Mass1040.57
IUPAC Name3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one
SMILESCC(C)C(F)(F)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@H]1N.O=C1CNCCN1c1cccc(-c2[nH]nc3ncccc23)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H26N6.C19H21F3N6.C15H14N6O.3H2/c1-13(2)11-14-12-26(10-8-16(14)21)18-7-3-6-17(23-18)19-15-5-4-9-22-20(15)25-24-19;1-11(2)19(21,22)14-10-28(9-8-23-14)15-6-5-13(20)17(25-15)16-12-4-3-7-24-18(12)27-26-16;22-13-9-16-7-8-21(13)12-5-1-4-11(18-12)14-10-3-2-6-17-15(10)20-19-14;;;/h3-7,9,13-14,16H,8,10-12,21H2,1-2H3,(H,22,24,25);3-7,11,14,23H,8-10H2,1-2H3,(H,24,26,27);1-6,16H,7-9H2,(H,17,19,20);3*1H/t14-,16+;;;;;/m0...../s1
InChIKeyNZIHWHLNLDUSJW-IHTUPVNESA-N
XLogP8.14
TPSA240.25 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.25
LogP ≤ 58.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one?
The IUPAC name of 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one (CID 159928485) is 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one is CC(C)C(F)(F)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@H]1N.O=C1CNCCN1c1cccc(-c2[nH]nc3ncccc23)n1.[H][H].[H][H].[H][H].
What is the InChIKey of 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one?
The InChIKey is NZIHWHLNLDUSJW-IHTUPVNESA-N. The full InChI is InChI=1S/C20H26N6.C19H21F3N6.C15H14N6O.3H2/c1-13(2)11-14-12-26(10-8-16(14)21)18-7-3-6-17(23-18)19-15-5-4-9-22-20(15)25-24-19;1-11(2)19(21,22)14-10-28(9-8-23-14)15-6-5-13(20)17(25-15)16-12-4-3-7-24-18(12)27-26-16;22-13-9-16-7-8-21(13)12-5-1-4-11(18-12)14-10-3-2-6-17-15(10)20-19-14;;;/h3-7,9,13-14,16H,8,10-12,21H2,1-2H3,(H,22,24,25);3-7,11,14,23H,8-10H2,1-2H3,(H,24,26,27);1-6,16H,7-9H2,(H,17,19,20);3*1H/t14-,16+;;;;;/m0...../s1.
What are the key properties of 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one?
3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one has a molecular weight of 1041.25 g/mol, XLogP of 8.14, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(1,1-difluoro-2-methylpropyl)piperazin-1-yl]-3-fluoro-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 159928485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).