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

C28H22F2N6O — CID 137040405

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESFC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7ccoc7)cccc6[nH]5)c4c3)c2)C1
InChIInChI=1S/C28H22F2N6O/c29-28(30)5-6-36(16-28)14-17-8-19(12-31-11-17)20-9-23-26(34-35-27(23)32-13-20)25-10-22-21(18-4-7-37-15-18)2-1-3-24(22)33-25/h1-4,7-13,15,33H,5-6,14,16H2,(H,32,34,35)
InChIKeyQTGFFLVTSLMQJV-UHFFFAOYSA-N
MW496.52 g/mol
LogP6.27
Rot. Bonds5

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137040405) has the molecular formula C28H22F2N6O and a molecular weight of 496.52 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID137040405
Molecular FormulaC28H22F2N6O
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESFC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7ccoc7)cccc6[nH]5)c4c3)c2)C1
InChIInChI=1S/C28H22F2N6O/c29-28(30)5-6-36(16-28)14-17-8-19(12-31-11-17)20-9-23-26(34-35-27(23)32-13-20)25-10-22-21(18-4-7-37-15-18)2-1-3-24(22)33-25/h1-4,7-13,15,33H,5-6,14,16H2,(H,32,34,35)
InChIKeyQTGFFLVTSLMQJV-UHFFFAOYSA-N
XLogP6.27
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]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]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 137040405) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine is FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7ccoc7)cccc6[nH]5)c4c3)c2)C1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is QTGFFLVTSLMQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O/c29-28(30)5-6-36(16-28)14-17-8-19(12-31-11-17)20-9-23-26(34-35-27(23)32-13-20)25-10-22-21(18-4-7-37-15-18)2-1-3-24(22)33-25/h1-4,7-13,15,33H,5-6,14,16H2,(H,32,34,35).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 496.52 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137040405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).