3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine

C27H24F2N4O — CID 118531945

IUPAC3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cnc3[nH]cc(-c4c(C)nn(Cc5cc(F)cc(F)c5)c4C)c3c2)cc1C
InChIInChI=1S/C27H24F2N4O/c1-15-7-19(5-6-25(15)34-4)20-10-23-24(13-31-27(23)30-12-20)26-16(2)32-33(17(26)3)14-18-8-21(28)11-22(29)9-18/h5-13H,14H2,1-4H3,(H,30,31)
InChIKeyHMKNQOMVMKSPPA-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.35
Rot. Bonds5

About 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine

3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 118531945) has the molecular formula C27H24F2N4O and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID118531945
Molecular FormulaC27H24F2N4O
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cnc3[nH]cc(-c4c(C)nn(Cc5cc(F)cc(F)c5)c4C)c3c2)cc1C
InChIInChI=1S/C27H24F2N4O/c1-15-7-19(5-6-25(15)34-4)20-10-23-24(13-31-27(23)30-12-20)26-16(2)32-33(17(26)3)14-18-8-21(28)11-22(29)9-18/h5-13H,14H2,1-4H3,(H,30,31)
InChIKeyHMKNQOMVMKSPPA-UHFFFAOYSA-N
XLogP6.35
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 118531945) is 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(-c2cnc3[nH]cc(-c4c(C)nn(Cc5cc(F)cc(F)c5)c4C)c3c2)cc1C.
What is the InChIKey of 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HMKNQOMVMKSPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O/c1-15-7-19(5-6-25(15)34-4)20-10-23-24(13-31-27(23)30-12-20)26-16(2)32-33(17(26)3)14-18-8-21(28)11-22(29)9-18/h5-13H,14H2,1-4H3,(H,30,31).
What are the key properties of 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 458.51 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methoxy-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118531945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).