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

C34H31F2N7O2S — CID 118524051

IUPAC5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnc(N5CCN(C)CC5)c(F)c4)cnc32)cc1
InChIInChI=1S/C34H31F2N7O2S/c1-23-6-8-29(9-7-23)46(44,45)43-22-31(27-19-39-42(21-27)20-24-4-3-5-28(35)14-24)30-15-25(17-37-33(30)43)26-16-32(36)34(38-18-26)41-12-10-40(2)11-13-41/h3-9,14-19,21-22H,10-13,20H2,1-2H3
InChIKeyHDYPOMCUWANRIV-UHFFFAOYSA-N
MW639.73 g/mol
LogP5.59
Rot. Bonds7

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

5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 118524051) has the molecular formula C34H31F2N7O2S and a molecular weight of 639.73 g/mol. Its IUPAC name is 5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID118524051
Molecular FormulaC34H31F2N7O2S
Molecular Weight639.73 g/mol
Exact Mass639.22
IUPAC Name5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnc(N5CCN(C)CC5)c(F)c4)cnc32)cc1
InChIInChI=1S/C34H31F2N7O2S/c1-23-6-8-29(9-7-23)46(44,45)43-22-31(27-19-39-42(21-27)20-24-4-3-5-28(35)14-24)30-15-25(17-37-33(30)43)26-16-32(36)34(38-18-26)41-12-10-40(2)11-13-41/h3-9,14-19,21-22H,10-13,20H2,1-2H3
InChIKeyHDYPOMCUWANRIV-UHFFFAOYSA-N
XLogP5.59
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 118524051) is 5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnc(N5CCN(C)CC5)c(F)c4)cnc32)cc1.
What is the InChIKey of 5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is HDYPOMCUWANRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N7O2S/c1-23-6-8-29(9-7-23)46(44,45)43-22-31(27-19-39-42(21-27)20-24-4-3-5-28(35)14-24)30-15-25(17-37-33(30)43)26-16-32(36)34(38-18-26)41-12-10-40(2)11-13-41/h3-9,14-19,21-22H,10-13,20H2,1-2H3.
What are the key properties of 5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 639.73 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118524051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).