3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine

C22H22F2N6O3S — CID 90226200

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-n3cc(N4CCN(S(C)(=O)=O)CC4)cn3)cc12
InChIInChI=1S/C22H22F2N6O3S/c1-33-21-17(7-14(23)8-20(21)24)19-12-26-22-18(19)9-15(10-25-22)30-13-16(11-27-30)28-3-5-29(6-4-28)34(2,31)32/h7-13H,3-6H2,1-2H3,(H,25,26)
InChIKeyJEOWODWFWQRMNO-UHFFFAOYSA-N
MW488.52 g/mol
LogP2.78
Rot. Bonds5

About 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226200) has the molecular formula C22H22F2N6O3S and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226200
Molecular FormulaC22H22F2N6O3S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-n3cc(N4CCN(S(C)(=O)=O)CC4)cn3)cc12
InChIInChI=1S/C22H22F2N6O3S/c1-33-21-17(7-14(23)8-20(21)24)19-12-26-22-18(19)9-15(10-25-22)30-13-16(11-27-30)28-3-5-29(6-4-28)34(2,31)32/h7-13H,3-6H2,1-2H3,(H,25,26)
InChIKeyJEOWODWFWQRMNO-UHFFFAOYSA-N
XLogP2.78
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90226200) is 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-n3cc(N4CCN(S(C)(=O)=O)CC4)cn3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JEOWODWFWQRMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O3S/c1-33-21-17(7-14(23)8-20(21)24)19-12-26-22-18(19)9-15(10-25-22)30-13-16(11-27-30)28-3-5-29(6-4-28)34(2,31)32/h7-13H,3-6H2,1-2H3,(H,25,26).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 488.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).