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

C30H26F2N6O — CID 137148588

IUPAC5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCCc1cc(CN2CCC(F)(F)C2)cc(-c2cnc3n[nH]c(-c4nc5c(-c6ccoc6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C30H26F2N6O/c1-2-18-10-19(15-38-8-7-30(31,32)17-38)12-21(11-18)22-13-24-27(36-37-28(24)33-14-22)29-34-25-5-3-4-23(26(25)35-29)20-6-9-39-16-20/h3-6,9-14,16H,2,7-8,15,17H2,1H3,(H,34,35)(H,33,36,37)
InChIKeyQAGGXGMZSCUDLN-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.83
Rot. Bonds6

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

5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137148588) has the molecular formula C30H26F2N6O and a molecular weight of 524.58 g/mol. Its IUPAC name is 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID137148588
Molecular FormulaC30H26F2N6O
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCCc1cc(CN2CCC(F)(F)C2)cc(-c2cnc3n[nH]c(-c4nc5c(-c6ccoc6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C30H26F2N6O/c1-2-18-10-19(15-38-8-7-30(31,32)17-38)12-21(11-18)22-13-24-27(36-37-28(24)33-14-22)29-34-25-5-3-4-23(26(25)35-29)20-6-9-39-16-20/h3-6,9-14,16H,2,7-8,15,17H2,1H3,(H,34,35)(H,33,36,37)
InChIKeyQAGGXGMZSCUDLN-UHFFFAOYSA-N
XLogP6.83
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 25190977
N-[4-(5-furan-2-yl-3-methyl-1h-pyrazol-4-yl)butyl]-n-methyl-7h-purin-6-amine
CID 46238526
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46225574
3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carbonitrile
CID 46226137
3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carboxamide
CID 46226156
(2S)-1-(1H-indol-3-yl)-3-(5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propan-2-amine
CID 46226417
7-(2-Furyl)-3-(5-indazolylmethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5-amine
CID 21874662
7-(2-Furyl)-3-(5-indolylmethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5-amine
CID 21874675
N-(3-(3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880227
N-(3-(3-(5-(pyrrolidin-1-ylmethyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880228
N-[4-fluoro-3-[6-(furan-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 76314293
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(furan-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136944955

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 137148588) is 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine is CCc1cc(CN2CCC(F)(F)C2)cc(-c2cnc3n[nH]c(-c4nc5c(-c6ccoc6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is QAGGXGMZSCUDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O/c1-2-18-10-19(15-38-8-7-30(31,32)17-38)12-21(11-18)22-13-24-27(36-37-28(24)33-14-22)29-34-25-5-3-4-23(26(25)35-29)20-6-9-39-16-20/h3-6,9-14,16H,2,7-8,15,17H2,1H3,(H,34,35)(H,33,36,37).
What are the key properties of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 524.58 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-ethylphenyl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137148588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).