3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine

C29H29FN6 — CID 90064824

IUPAC3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cccc(N4CCNCC4)c3)cc12
InChIInChI=1S/C29H29FN6/c1-19-28(20(2)36(34-19)18-21-5-3-7-24(30)13-21)27-17-33-29-26(27)15-23(16-32-29)22-6-4-8-25(14-22)35-11-9-31-10-12-35/h3-8,13-17,31H,9-12,18H2,1-2H3,(H,32,33)
InChIKeyLPBPXZYOLQHVDO-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.31
Rot. Bonds5

About 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90064824) has the molecular formula C29H29FN6 and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90064824
Molecular FormulaC29H29FN6
Molecular Weight480.59 g/mol
Exact Mass480.24
IUPAC Name3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cccc(N4CCNCC4)c3)cc12
InChIInChI=1S/C29H29FN6/c1-19-28(20(2)36(34-19)18-21-5-3-7-24(30)13-21)27-17-33-29-26(27)15-23(16-32-29)22-6-4-8-25(14-22)35-11-9-31-10-12-35/h3-8,13-17,31H,9-12,18H2,1-2H3,(H,32,33)
InChIKeyLPBPXZYOLQHVDO-UHFFFAOYSA-N
XLogP5.31
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90064824) is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine is Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cccc(N4CCNCC4)c3)cc12.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LPBPXZYOLQHVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6/c1-19-28(20(2)36(34-19)18-21-5-3-7-24(30)13-21)27-17-33-29-26(27)15-23(16-32-29)22-6-4-8-25(14-22)35-11-9-31-10-12-35/h3-8,13-17,31H,9-12,18H2,1-2H3,(H,32,33).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 480.59 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90064824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).