5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine

C27H21F2N7O — CID 137057511

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
SMILESFC1(F)CCN(Cc2cncc(-c3cc4c(-c5nc6c(-c7ccoc7)cccc6[nH]5)n[nH]c4cn3)c2)C1
InChIInChI=1S/C27H21F2N7O/c28-27(29)5-6-36(15-27)13-16-8-18(11-30-10-16)22-9-20-23(12-31-22)34-35-25(20)26-32-21-3-1-2-19(24(21)33-26)17-4-7-37-14-17/h1-4,7-12,14H,5-6,13,15H2,(H,32,33)(H,34,35)
InChIKeyVWFQLTJYZVMTRK-UHFFFAOYSA-N
MW497.51 g/mol
LogP5.66
Rot. Bonds5

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137057511) has the molecular formula C27H21F2N7O and a molecular weight of 497.51 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID137057511
Molecular FormulaC27H21F2N7O
Molecular Weight497.51 g/mol
Exact Mass497.18
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
SMILESFC1(F)CCN(Cc2cncc(-c3cc4c(-c5nc6c(-c7ccoc7)cccc6[nH]5)n[nH]c4cn3)c2)C1
InChIInChI=1S/C27H21F2N7O/c28-27(29)5-6-36(15-27)13-16-8-18(11-30-10-16)22-9-20-23(12-31-22)34-35-25(20)26-32-21-3-1-2-19(24(21)33-26)17-4-7-37-14-17/h1-4,7-12,14H,5-6,13,15H2,(H,32,33)(H,34,35)
InChIKeyVWFQLTJYZVMTRK-UHFFFAOYSA-N
XLogP5.66
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine (CID 137057511) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine is FC1(F)CCN(Cc2cncc(-c3cc4c(-c5nc6c(-c7ccoc7)cccc6[nH]5)n[nH]c4cn3)c2)C1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is VWFQLTJYZVMTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O/c28-27(29)5-6-36(15-27)13-16-8-18(11-30-10-16)22-9-20-23(12-31-22)34-35-25(20)26-32-21-3-1-2-19(24(21)33-26)17-4-7-37-14-17/h1-4,7-12,14H,5-6,13,15H2,(H,32,33)(H,34,35).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 497.51 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137057511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).