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

C23H23F2N5O3S — CID 121241430

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-n3cc(N4CCC(S(C)(=O)=O)CC4)cn3)cc12
InChIInChI=1S/C23H23F2N5O3S/c1-33-22-18(7-14(24)8-21(22)25)20-12-27-23-19(20)9-15(10-26-23)30-13-16(11-28-30)29-5-3-17(4-6-29)34(2,31)32/h7-13,17H,3-6H2,1-2H3,(H,26,27)
InChIKeyYMIWTIYOLMMDST-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.72
Rot. Bonds5

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

3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 121241430) has the molecular formula C23H23F2N5O3S and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID121241430
Molecular FormulaC23H23F2N5O3S
Molecular Weight487.53 g/mol
Exact Mass487.15
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-n3cc(N4CCC(S(C)(=O)=O)CC4)cn3)cc12
InChIInChI=1S/C23H23F2N5O3S/c1-33-22-18(7-14(24)8-21(22)25)20-12-27-23-19(20)9-15(10-26-23)30-13-16(11-28-30)29-5-3-17(4-6-29)34(2,31)32/h7-13,17H,3-6H2,1-2H3,(H,26,27)
InChIKeyYMIWTIYOLMMDST-UHFFFAOYSA-N
XLogP3.72
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.72
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-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine (CID 121241430) is 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-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-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-n3cc(N4CCC(S(C)(=O)=O)CC4)cn3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YMIWTIYOLMMDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3S/c1-33-22-18(7-14(24)8-21(22)25)20-12-27-23-19(20)9-15(10-26-23)30-13-16(11-28-30)29-5-3-17(4-6-29)34(2,31)32/h7-13,17H,3-6H2,1-2H3,(H,26,27).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 487.53 g/mol, XLogP of 3.72, 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-methylsulfonylpiperidin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 121241430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).