2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol

C67H65F6N17O7 — CID 146304384

About 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol

2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol (PubChem CID 146304384) has the molecular formula C67H65F6N17O7 and a molecular weight of 1334.36 g/mol. Its IUPAC name is 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol
• PubChem CID: 146304384
• Molecular Formula: C67H65F6N17O7
• Molecular Weight: 1334.36 g/mol
• Exact Mass: 1333.52
• IUPAC Name: 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol
• SMILES: COc1cc(OC)c(F)c(Cc2[nH]nc3ncc(-c4cnn(C5CCN(C(C)COc6cc(OC)c(F)c(Cc7[nH]nc8ncc(-c9cnn(C%10CCN(Oc%11cc(OC)c(F)c(Cc%12[nH]nc%13ncc(-c%14cnn(CCO)c%14)cc%12%13)c%11F)CC%10)c9)cc78)c6F)CC5)c4)cc23)c1F
• InChI: InChI=1S/C67H65F6N17O7/c1-35(86-10-6-42(7-11-86)89-32-40(29-78-89)37-17-45-50(80-84-66(45)75-26-37)19-47-59(68)53(92-2)22-54(93-3)60(47)69)34-96-57-23-55(94-4)61(70)48(63(57)72)20-51-46-18-38(27-76-67(46)85-81-51)41-30-79-90(33-41)43-8-12-88(13-9-43)97-58-24-56(95-5)62(71)49(64(58)73)21-52-44-16-36(25-74-65(44)83-82-52)39-28-77-87(31-39)14-15-91/h16-18,22-33,35,42-43,91H,6-15,19-21,34H2,1-5H3,(H,74,82,83)(H,75,80,84)(H,76,81,85)
• InChIKey: WIWWCLMCRVSCSL-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 260.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.36
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol?

The IUPAC name of 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol (CID 146304384) is 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol.

What is the SMILES notation for 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol?

The canonical SMILES for 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol is COc1cc(OC)c(F)c(Cc2[nH]nc3ncc(-c4cnn(C5CCN(C(C)COc6cc(OC)c(F)c(Cc7[nH]nc8ncc(-c9cnn(C%10CCN(Oc%11cc(OC)c(F)c(Cc%12[nH]nc%13ncc(-c%14cnn(CCO)c%14)cc%12%13)c%11F)CC%10)c9)cc78)c6F)CC5)c4)cc23)c1F.

What is the InChIKey of 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol?

The InChIKey is WIWWCLMCRVSCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H65F6N17O7/c1-35(86-10-6-42(7-11-86)89-32-40(29-78-89)37-17-45-50(80-84-66(45)75-26-37)19-47-59(68)53(92-2)22-54(93-3)60(47)69)34-96-57-23-55(94-4)61(70)48(63(57)72)20-51-46-18-38(27-76-67(46)85-81-51)41-30-79-90(33-41)43-8-12-88(13-9-43)97-58-24-56(95-5)62(71)49(64(58)73)21-52-44-16-36(25-74-65(44)83-82-52)39-28-77-87(31-39)14-15-91/h16-18,22-33,35,42-43,91H,6-15,19-21,34H2,1-5H3,(H,74,82,83)(H,75,80,84)(H,76,81,85).

What are the key properties of 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol?

2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol has a molecular weight of 1334.36 g/mol, XLogP of 10.46, 23 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[3-[4-[4-[3-[[3-[2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]oxy-2,6-difluoro-5-methoxyphenyl]methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 146304384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).