3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine

C34H32FN7O4S2 — CID 90030524

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(S(C)(=O)=O)CC5)nc4)cnc32)cc1
InChIInChI=1S/C34H32FN7O4S2/c1-24-6-9-30(10-7-24)48(45,46)42-23-32(28-20-38-40(22-28)21-25-4-3-5-29(35)16-25)31-17-27(19-37-34(31)42)26-8-11-33(36-18-26)39-12-14-41(15-13-39)47(2,43)44/h3-11,16-20,22-23H,12-15,21H2,1-2H3
InChIKeyJVNSZXAWIWCNOY-UHFFFAOYSA-N
MW685.81 g/mol
LogP4.78
Rot. Bonds8

About 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine (PubChem CID 90030524) has the molecular formula C34H32FN7O4S2 and a molecular weight of 685.81 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
PubChem CID90030524
Molecular FormulaC34H32FN7O4S2
Molecular Weight685.81 g/mol
Exact Mass685.19
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(S(C)(=O)=O)CC5)nc4)cnc32)cc1
InChIInChI=1S/C34H32FN7O4S2/c1-24-6-9-30(10-7-24)48(45,46)42-23-32(28-20-38-40(22-28)21-25-4-3-5-29(35)16-25)31-17-27(19-37-34(31)42)26-8-11-33(36-18-26)39-12-14-41(15-13-39)47(2,43)44/h3-11,16-20,22-23H,12-15,21H2,1-2H3
InChIKeyJVNSZXAWIWCNOY-UHFFFAOYSA-N
XLogP4.78
TPSA123.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.81
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine (CID 90030524) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(S(C)(=O)=O)CC5)nc4)cnc32)cc1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine?
The InChIKey is JVNSZXAWIWCNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O4S2/c1-24-6-9-30(10-7-24)48(45,46)42-23-32(28-20-38-40(22-28)21-25-4-3-5-29(35)16-25)31-17-27(19-37-34(31)42)26-8-11-33(36-18-26)39-12-14-41(15-13-39)47(2,43)44/h3-11,16-20,22-23H,12-15,21H2,1-2H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine has a molecular weight of 685.81 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90030524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).