3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C28H24FN7S — CID 145250293

IUPAC3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC1CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7ccc(F)s7)ccnc6[nH]5)c4c3)c2)C1
InChIInChI=1S/C28H24FN7S/c1-16-5-7-36(14-16)15-17-8-18(12-30-11-17)19-9-22-26(34-35-28(22)32-13-19)23-10-21-20(4-6-31-27(21)33-23)24-2-3-25(29)37-24/h2-4,6,8-13,16H,5,7,14-15H2,1H3,(H,31,33)(H,32,34,35)
InChIKeyJNRKRPUPAXIOLV-UHFFFAOYSA-N
MW509.61 g/mol
LogP6.27
Rot. Bonds5

About 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145250293) has the molecular formula C28H24FN7S and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID145250293
Molecular FormulaC28H24FN7S
Molecular Weight509.61 g/mol
Exact Mass509.18
IUPAC Name3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC1CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7ccc(F)s7)ccnc6[nH]5)c4c3)c2)C1
InChIInChI=1S/C28H24FN7S/c1-16-5-7-36(14-16)15-17-8-18(12-30-11-17)19-9-22-26(34-35-28(22)32-13-19)23-10-21-20(4-6-31-27(21)33-23)24-2-3-25(29)37-24/h2-4,6,8-13,16H,5,7,14-15H2,1H3,(H,31,33)(H,32,34,35)
InChIKeyJNRKRPUPAXIOLV-UHFFFAOYSA-N
XLogP6.27
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine with MolForge

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Launch Full Analysis

Related Compounds

Ipivivint
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4-[4-[(3-Methyl-2-thienyl)-(2-pyridyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011489
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224366
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224565
3-(3-fluoro-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
CID 44622679
3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45107770
3-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45108081
6-[5-(6-methyl-2-pyridinyl)-2-(phenylsulfanylmethyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 54766171
3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949700
3-[3-fluoro-6-[(3R,5S)-3-methyl-5-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949769
3-[3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949780
3-[6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949822

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 145250293) is 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CC1CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7ccc(F)s7)ccnc6[nH]5)c4c3)c2)C1.
What is the InChIKey of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is JNRKRPUPAXIOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7S/c1-16-5-7-36(14-16)15-17-8-18(12-30-11-17)19-9-22-26(34-35-28(22)32-13-19)23-10-21-20(4-6-31-27(21)33-23)24-2-3-25(29)37-24/h2-4,6,8-13,16H,5,7,14-15H2,1H3,(H,31,33)(H,32,34,35).
What are the key properties of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 509.61 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145250293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).