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

C23H21FN6 — CID 71818565

IUPAC3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIInChI=1S/C23H21FN6/c1-14-22(15(2)30(28-14)12-16-5-4-6-19(24)7-16)21-11-26-23-20(21)8-17(9-25-23)18-10-27-29(3)13-18/h4-11,13H,12H2,1-3H3,(H,25,26)
InChIKeyJJYRLIVLBDHFEU-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.63
Rot. Bonds4

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

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 71818565) has the molecular formula C23H21FN6 and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID71818565
Molecular FormulaC23H21FN6
Molecular Weight400.46 g/mol
Exact Mass400.18
IUPAC Name3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIInChI=1S/C23H21FN6/c1-14-22(15(2)30(28-14)12-16-5-4-6-19(24)7-16)21-11-26-23-20(21)8-17(9-25-23)18-10-27-29(3)13-18/h4-11,13H,12H2,1-3H3,(H,25,26)
InChIKeyJJYRLIVLBDHFEU-UHFFFAOYSA-N
XLogP4.63
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
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-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 71818565) is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JJYRLIVLBDHFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6/c1-14-22(15(2)30(28-14)12-16-5-4-6-19(24)7-16)21-11-26-23-20(21)8-17(9-25-23)18-10-27-29(3)13-18/h4-11,13H,12H2,1-3H3,(H,25,26).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 400.46 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 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-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71818565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).