3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C29H27F2N5O3S — CID 90226278

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C29H27F2N5O3S/c1-18-3-5-23(6-4-18)40(37,38)36-17-26(24-12-21(30)13-27(31)28(24)39-2)25-11-19(14-33-29(25)36)20-15-34-35(16-20)22-7-9-32-10-8-22/h3-6,11-17,22,32H,7-10H2,1-2H3
InChIKeyMIKFPYIVOKLINK-UHFFFAOYSA-N
MW563.63 g/mol
LogP5.32
Rot. Bonds6

About 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 90226278) has the molecular formula C29H27F2N5O3S and a molecular weight of 563.63 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID90226278
Molecular FormulaC29H27F2N5O3S
Molecular Weight563.63 g/mol
Exact Mass563.18
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C29H27F2N5O3S/c1-18-3-5-23(6-4-18)40(37,38)36-17-26(24-12-21(30)13-27(31)28(24)39-2)25-11-19(14-33-29(25)36)20-15-34-35(16-20)22-7-9-32-10-8-22/h3-6,11-17,22,32H,7-10H2,1-2H3
InChIKeyMIKFPYIVOKLINK-UHFFFAOYSA-N
XLogP5.32
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 90226278) is 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is MIKFPYIVOKLINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3S/c1-18-3-5-23(6-4-18)40(37,38)36-17-26(24-12-21(30)13-27(31)28(24)39-2)25-11-19(14-33-29(25)36)20-15-34-35(16-20)22-7-9-32-10-8-22/h3-6,11-17,22,32H,7-10H2,1-2H3.
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 563.63 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).