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

C34H32FN7O2S — CID 90033634

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C)CC5)nc4)cnc32)cc1
InChIInChI=1S/C34H32FN7O2S/c1-24-6-9-30(10-7-24)45(43,44)42-23-32(28-20-38-41(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)40-14-12-39(2)13-15-40/h3-11,16-20,22-23H,12-15,21H2,1-2H3
InChIKeyPBIQVKDSFJZBEL-UHFFFAOYSA-N
MW621.74 g/mol
LogP5.45
Rot. Bonds7

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

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine (PubChem CID 90033634) has the molecular formula C34H32FN7O2S and a molecular weight of 621.74 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylpiperazin-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-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
PubChem CID90033634
Molecular FormulaC34H32FN7O2S
Molecular Weight621.74 g/mol
Exact Mass621.23
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C)CC5)nc4)cnc32)cc1
InChIInChI=1S/C34H32FN7O2S/c1-24-6-9-30(10-7-24)45(43,44)42-23-32(28-20-38-41(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)40-14-12-39(2)13-15-40/h3-11,16-20,22-23H,12-15,21H2,1-2H3
InChIKeyPBIQVKDSFJZBEL-UHFFFAOYSA-N
XLogP5.45
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-methylpiperazin-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-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine (CID 90033634) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C)CC5)nc4)cnc32)cc1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine?
The InChIKey is PBIQVKDSFJZBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O2S/c1-24-6-9-30(10-7-24)45(43,44)42-23-32(28-20-38-41(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)40-14-12-39(2)13-15-40/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-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine has a molecular weight of 621.74 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90033634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).