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

C36H35FN6O2S — CID 118524080

IUPAC3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4cccc(N5CCNCC5)c4)cnc32)cc1
InChIInChI=1S/C36H35FN6O2S/c1-24-10-12-32(13-11-24)46(44,45)43-23-34(35-25(2)40-42(26(35)3)22-27-6-4-8-30(37)18-27)33-20-29(21-39-36(33)43)28-7-5-9-31(19-28)41-16-14-38-15-17-41/h4-13,18-21,23,38H,14-17,22H2,1-3H3
InChIKeyJVFBHONVEFVXGN-UHFFFAOYSA-N
MW634.78 g/mol
LogP6.33
Rot. Bonds7

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

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 118524080) has the molecular formula C36H35FN6O2S and a molecular weight of 634.78 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID118524080
Molecular FormulaC36H35FN6O2S
Molecular Weight634.78 g/mol
Exact Mass634.25
IUPAC Name3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4cccc(N5CCNCC5)c4)cnc32)cc1
InChIInChI=1S/C36H35FN6O2S/c1-24-10-12-32(13-11-24)46(44,45)43-23-34(35-25(2)40-42(26(35)3)22-27-6-4-8-30(37)18-27)33-20-29(21-39-36(33)43)28-7-5-9-31(19-28)41-16-14-38-15-17-41/h4-13,18-21,23,38H,14-17,22H2,1-3H3
InChIKeyJVFBHONVEFVXGN-UHFFFAOYSA-N
XLogP6.33
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (CID 118524080) is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4cccc(N5CCNCC5)c4)cnc32)cc1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is JVFBHONVEFVXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O2S/c1-24-10-12-32(13-11-24)46(44,45)43-23-34(35-25(2)40-42(26(35)3)22-27-6-4-8-30(37)18-27)33-20-29(21-39-36(33)43)28-7-5-9-31(19-28)41-16-14-38-15-17-41/h4-13,18-21,23,38H,14-17,22H2,1-3H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 634.78 g/mol, XLogP of 6.33, 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]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118524080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).