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

C27H20F3N7O — CID 136942765

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
SMILESFc1c(-c2cncc(CN3CCC(F)(F)C3)c2)ncc2[nH]nc(-c3nc4c(-c5ccoc5)cccc4[nH]3)c12
InChIInChI=1S/C27H20F3N7O/c28-22-21-20(11-32-23(22)17-8-15(9-31-10-17)12-37-6-5-27(29,30)14-37)35-36-25(21)26-33-19-3-1-2-18(24(19)34-26)16-4-7-38-13-16/h1-4,7-11,13H,5-6,12,14H2,(H,33,34)(H,35,36)
InChIKeyGZHPUKSOEKXQOZ-UHFFFAOYSA-N
MW515.50 g/mol
LogP5.80
Rot. Bonds5

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-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]-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136942765) has the molecular formula C27H20F3N7O and a molecular weight of 515.50 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-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]-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID136942765
Molecular FormulaC27H20F3N7O
Molecular Weight515.50 g/mol
Exact Mass515.17
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
SMILESFc1c(-c2cncc(CN3CCC(F)(F)C3)c2)ncc2[nH]nc(-c3nc4c(-c5ccoc5)cccc4[nH]3)c12
InChIInChI=1S/C27H20F3N7O/c28-22-21-20(11-32-23(22)17-8-15(9-31-10-17)12-37-6-5-27(29,30)14-37)35-36-25(21)26-33-19-3-1-2-18(24(19)34-26)16-4-7-38-13-16/h1-4,7-11,13H,5-6,12,14H2,(H,33,34)(H,35,36)
InChIKeyGZHPUKSOEKXQOZ-UHFFFAOYSA-N
XLogP5.80
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-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]-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine (CID 136942765) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-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]-4-fluoro-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]-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine is Fc1c(-c2cncc(CN3CCC(F)(F)C3)c2)ncc2[nH]nc(-c3nc4c(-c5ccoc5)cccc4[nH]3)c12.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is GZHPUKSOEKXQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N7O/c28-22-21-20(11-32-23(22)17-8-15(9-31-10-17)12-37-6-5-27(29,30)14-37)35-36-25(21)26-33-19-3-1-2-18(24(19)34-26)16-4-7-38-13-16/h1-4,7-11,13H,5-6,12,14H2,(H,33,34)(H,35,36).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-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]-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 515.50 g/mol, XLogP of 5.80, 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]-4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136942765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).