2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine

C44H36F3N15O — CID 162575015

IUPAC2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine
SMILESCn1cc(-c2cc3c(-c4nc5c(N6CCOC(c7nc(-c8cncc(F)c8)cc8c(-c9nc%10c(N%11CCC(F)(F)CC%11)cccc%10[nH]9)[nH]nc78)C6)cccc5[nH]4)n[nH]c3cn2)cn1
InChIInChI=1S/C44H36F3N15O/c1-60-21-24(18-50-60)30-15-26-32(20-49-30)56-58-37(26)42-52-29-5-3-7-34(40(29)55-42)62-12-13-63-35(22-62)41-36-27(16-31(51-41)23-14-25(45)19-48-17-23)38(59-57-36)43-53-28-4-2-6-33(39(28)54-43)61-10-8-44(46,47)9-11-61/h2-7,14-21,35H,8-13,22H2,1H3,(H,52,55)(H,53,54)(H,56,58)(H,57,59)
InChIKeyXFOJFDDRVPFSQK-UHFFFAOYSA-N
MW847.87 g/mol
LogP7.73
Rot. Bonds7

About 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine

2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine (PubChem CID 162575015) has the molecular formula C44H36F3N15O and a molecular weight of 847.87 g/mol. Its IUPAC name is 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine.

Molecular Properties

Compound Name2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine
PubChem CID162575015
Molecular FormulaC44H36F3N15O
Molecular Weight847.87 g/mol
Exact Mass847.32
IUPAC Name2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine
SMILESCn1cc(-c2cc3c(-c4nc5c(N6CCOC(c7nc(-c8cncc(F)c8)cc8c(-c9nc%10c(N%11CCC(F)(F)CC%11)cccc%10[nH]9)[nH]nc78)C6)cccc5[nH]4)n[nH]c3cn2)cn1
InChIInChI=1S/C44H36F3N15O/c1-60-21-24(18-50-60)30-15-26-32(20-49-30)56-58-37(26)42-52-29-5-3-7-34(40(29)55-42)62-12-13-63-35(22-62)41-36-27(16-31(51-41)23-14-25(45)19-48-17-23)38(59-57-36)43-53-28-4-2-6-33(39(28)54-43)61-10-8-44(46,47)9-11-61/h2-7,14-21,35H,8-13,22H2,1H3,(H,52,55)(H,53,54)(H,56,58)(H,57,59)
InChIKeyXFOJFDDRVPFSQK-UHFFFAOYSA-N
XLogP7.73
TPSA186.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.87
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine?
The IUPAC name of 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine (CID 162575015) is 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine.
What is the SMILES notation for 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine?
The canonical SMILES for 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine is Cn1cc(-c2cc3c(-c4nc5c(N6CCOC(c7nc(-c8cncc(F)c8)cc8c(-c9nc%10c(N%11CCC(F)(F)CC%11)cccc%10[nH]9)[nH]nc78)C6)cccc5[nH]4)n[nH]c3cn2)cn1.
What is the InChIKey of 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine?
The InChIKey is XFOJFDDRVPFSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F3N15O/c1-60-21-24(18-50-60)30-15-26-32(20-49-30)56-58-37(26)42-52-29-5-3-7-34(40(29)55-42)62-12-13-63-35(22-62)41-36-27(16-31(51-41)23-14-25(45)19-48-17-23)38(59-57-36)43-53-28-4-2-6-33(39(28)54-43)61-10-8-44(46,47)9-11-61/h2-7,14-21,35H,8-13,22H2,1H3,(H,52,55)(H,53,54)(H,56,58)(H,57,59).
What are the key properties of 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine?
2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine has a molecular weight of 847.87 g/mol, XLogP of 7.73, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-2H-pyrazolo[3,4-c]pyridin-7-yl]-4-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholine is sourced from PubChem (CID 162575015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).