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

C23H20F2N6 — CID 71818703

IUPAC3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIInChI=1S/C23H20F2N6/c1-13-22(14(2)31(29-13)11-15-4-18(24)7-19(25)5-15)21-10-27-23-20(21)6-16(8-26-23)17-9-28-30(3)12-17/h4-10,12H,11H2,1-3H3,(H,26,27)
InChIKeyPGSYBTKGCJXUAV-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.77
Rot. Bonds4

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

3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 71818703) has the molecular formula C23H20F2N6 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID71818703
Molecular FormulaC23H20F2N6
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIInChI=1S/C23H20F2N6/c1-13-22(14(2)31(29-13)11-15-4-18(24)7-19(25)5-15)21-10-27-23-20(21)6-16(8-26-23)17-9-28-30(3)12-17/h4-10,12H,11H2,1-3H3,(H,26,27)
InChIKeyPGSYBTKGCJXUAV-UHFFFAOYSA-N
XLogP4.77
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 71818703) is 3-[1-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12.
What is the InChIKey of 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PGSYBTKGCJXUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6/c1-13-22(14(2)31(29-13)11-15-4-18(24)7-19(25)5-15)21-10-27-23-20(21)6-16(8-26-23)17-9-28-30(3)12-17/h4-10,12H,11H2,1-3H3,(H,26,27).
What are the key properties of 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 418.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71818703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).