3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine

C35H33FN6O2S — CID 90030757

IUPAC3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCNCC5)cc4)cnc32)cc1
InChIInChI=1S/C35H33FN6O2S/c1-24-6-12-31(13-7-24)45(43,44)42-23-34(33-21-39-41(25(33)2)22-26-4-3-5-29(36)18-26)32-19-28(20-38-35(32)42)27-8-10-30(11-9-27)40-16-14-37-15-17-40/h3-13,18-21,23,37H,14-17,22H2,1-2H3
InChIKeyUOAXCEQWFXXMKM-UHFFFAOYSA-N
MW620.75 g/mol
LogP6.02
Rot. Bonds7

About 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 90030757) has the molecular formula C35H33FN6O2S and a molecular weight of 620.75 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID90030757
Molecular FormulaC35H33FN6O2S
Molecular Weight620.75 g/mol
Exact Mass620.24
IUPAC Name3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCNCC5)cc4)cnc32)cc1
InChIInChI=1S/C35H33FN6O2S/c1-24-6-12-31(13-7-24)45(43,44)42-23-34(33-21-39-41(25(33)2)22-26-4-3-5-29(36)18-26)32-19-28(20-38-35(32)42)27-8-10-30(11-9-27)40-16-14-37-15-17-40/h3-13,18-21,23,37H,14-17,22H2,1-2H3
InChIKeyUOAXCEQWFXXMKM-UHFFFAOYSA-N
XLogP6.02
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (CID 90030757) is 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCNCC5)cc4)cnc32)cc1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is UOAXCEQWFXXMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O2S/c1-24-6-12-31(13-7-24)45(43,44)42-23-34(33-21-39-41(25(33)2)22-26-4-3-5-29(36)18-26)32-19-28(20-38-35(32)42)27-8-10-30(11-9-27)40-16-14-37-15-17-40/h3-13,18-21,23,37H,14-17,22H2,1-2H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 620.75 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90030757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).