1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone

C35H32FN7O4S — CID 90031414

IUPAC1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CO)CC5)nc4)cnc32)cc1
InChIInChI=1S/C35H32FN7O4S/c1-24-5-8-30(9-6-24)48(46,47)43-22-32(28-19-39-42(21-28)20-25-3-2-4-29(36)15-25)31-16-27(18-38-35(31)43)26-7-10-33(37-17-26)40-11-13-41(14-12-40)34(45)23-44/h2-10,15-19,21-22,44H,11-14,20,23H2,1H3
InChIKeyCGQXVRVSKVNLEZ-UHFFFAOYSA-N
MW665.75 g/mol
LogP4.34
Rot. Bonds8

About 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 90031414) has the molecular formula C35H32FN7O4S and a molecular weight of 665.75 g/mol. Its IUPAC name is 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID90031414
Molecular FormulaC35H32FN7O4S
Molecular Weight665.75 g/mol
Exact Mass665.22
IUPAC Name1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CO)CC5)nc4)cnc32)cc1
InChIInChI=1S/C35H32FN7O4S/c1-24-5-8-30(9-6-24)48(46,47)43-22-32(28-19-39-42(21-28)20-25-3-2-4-29(36)15-25)31-16-27(18-38-35(31)43)26-7-10-33(37-17-26)40-11-13-41(14-12-40)34(45)23-44/h2-10,15-19,21-22,44H,11-14,20,23H2,1H3
InChIKeyCGQXVRVSKVNLEZ-UHFFFAOYSA-N
XLogP4.34
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.75
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone (CID 90031414) is 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CO)CC5)nc4)cnc32)cc1.
What is the InChIKey of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is CGQXVRVSKVNLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN7O4S/c1-24-5-8-30(9-6-24)48(46,47)43-22-32(28-19-39-42(21-28)20-25-3-2-4-29(36)15-25)31-16-27(18-38-35(31)43)26-7-10-33(37-17-26)40-11-13-41(14-12-40)34(45)23-44/h2-10,15-19,21-22,44H,11-14,20,23H2,1H3.
What are the key properties of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 665.75 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90031414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).