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

C22H22F2N4O4S — CID 146304364

IUPAC3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(CCS(C)(=O)=O)c4)cc23)c1F
InChIInChI=1S/C22H22F2N4O4S/c1-31-18-8-19(32-2)21(24)17(20(18)23)7-14-10-26-22-16(14)6-13(9-25-22)15-11-27-28(12-15)4-5-33(3,29)30/h6,8-12H,4-5,7H2,1-3H3,(H,25,26)
InChIKeyFOFLHPFDKITWCV-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.36
Rot. Bonds8

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

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304364) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID146304364
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(CCS(C)(=O)=O)c4)cc23)c1F
InChIInChI=1S/C22H22F2N4O4S/c1-31-18-8-19(32-2)21(24)17(20(18)23)7-14-10-26-22-16(14)6-13(9-25-22)15-11-27-28(12-15)4-5-33(3,29)30/h6,8-12H,4-5,7H2,1-3H3,(H,25,26)
InChIKeyFOFLHPFDKITWCV-UHFFFAOYSA-N
XLogP3.36
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.36
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-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304364) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(CCS(C)(=O)=O)c4)cc23)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FOFLHPFDKITWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-31-18-8-19(32-2)21(24)17(20(18)23)7-14-10-26-22-16(14)6-13(9-25-22)15-11-27-28(12-15)4-5-33(3,29)30/h6,8-12H,4-5,7H2,1-3H3,(H,25,26).
What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 476.51 g/mol, XLogP of 3.36, 8 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-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).