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

C28H23F2N7S — CID 136942411

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
SMILESCc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1
InChIInChI=1S/C28H23F2N7S/c1-16-5-6-24(38-16)19-3-2-4-21-25(19)34-27(33-21)26-20-10-22(32-13-23(20)35-36-26)18-9-17(11-31-12-18)14-37-8-7-28(29,30)15-37/h2-6,9-13H,7-8,14-15H2,1H3,(H,33,34)(H,35,36)
InChIKeyAKNCBFFWNMRZPY-UHFFFAOYSA-N
MW527.60 g/mol
LogP6.44
Rot. Bonds5

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136942411) has the molecular formula C28H23F2N7S and a molecular weight of 527.60 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-methylthiophen-2-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-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID136942411
Molecular FormulaC28H23F2N7S
Molecular Weight527.60 g/mol
Exact Mass527.17
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
SMILESCc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1
InChIInChI=1S/C28H23F2N7S/c1-16-5-6-24(38-16)19-3-2-4-21-25(19)34-27(33-21)26-20-10-22(32-13-23(20)35-36-26)18-9-17(11-31-12-18)14-37-8-7-28(29,30)15-37/h2-6,9-13H,7-8,14-15H2,1H3,(H,33,34)(H,35,36)
InChIKeyAKNCBFFWNMRZPY-UHFFFAOYSA-N
XLogP6.44
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-methylthiophen-2-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]-3-[4-(5-methylthiophen-2-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-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine (CID 136942411) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-methylthiophen-2-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-(5-methylthiophen-2-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-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine is Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is AKNCBFFWNMRZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7S/c1-16-5-6-24(38-16)19-3-2-4-21-25(19)34-27(33-21)26-20-10-22(32-13-23(20)35-36-26)18-9-17(11-31-12-18)14-37-8-7-28(29,30)15-37/h2-6,9-13H,7-8,14-15H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 527.60 g/mol, XLogP of 6.44, 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-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136942411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).