3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C20H18F2N4O4S — CID 146304289

IUPAC3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(S(C)(=O)=O)c4)cc23)c1F
InChIInChI=1S/C20H18F2N4O4S/c1-29-16-6-17(30-2)19(22)15(18(16)21)5-12-8-24-20-14(12)4-11(7-23-20)13-9-25-26(10-13)31(3,27)28/h4,6-10H,5H2,1-3H3,(H,23,24)
InChIKeyPHGHJBCKJXFKKK-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.12
Rot. Bonds6

About 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304289) has the molecular formula C20H18F2N4O4S and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID146304289
Molecular FormulaC20H18F2N4O4S
Molecular Weight448.45 g/mol
Exact Mass448.10
IUPAC Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(S(C)(=O)=O)c4)cc23)c1F
InChIInChI=1S/C20H18F2N4O4S/c1-29-16-6-17(30-2)19(22)15(18(16)21)5-12-8-24-20-14(12)4-11(7-23-20)13-9-25-26(10-13)31(3,27)28/h4,6-10H,5H2,1-3H3,(H,23,24)
InChIKeyPHGHJBCKJXFKKK-UHFFFAOYSA-N
XLogP3.12
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 146304289) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(S(C)(=O)=O)c4)cc23)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PHGHJBCKJXFKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4S/c1-29-16-6-17(30-2)19(22)15(18(16)21)5-12-8-24-20-14(12)4-11(7-23-20)13-9-25-26(10-13)31(3,27)28/h4,6-10H,5H2,1-3H3,(H,23,24).
What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 448.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-(1-methylsulfonylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).