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

C35H31F2N5O2S — CID 90033713

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCNCC5)c(F)c4)cnc32)cc1
InChIInChI=1S/C35H31F2N5O2S/c1-23-5-8-30(9-6-23)45(43,44)42-22-33(28-19-40-41(21-28)20-24-3-2-4-29(36)15-24)32-16-27(18-39-35(32)42)26-7-10-31(34(37)17-26)25-11-13-38-14-12-25/h2-10,15-19,21-22,25,38H,11-14,20H2,1H3
InChIKeyBGRLMOBFAFDTGI-UHFFFAOYSA-N
MW623.73 g/mol
LogP6.91
Rot. Bonds7

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

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90033713) has the molecular formula C35H31F2N5O2S and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90033713
Molecular FormulaC35H31F2N5O2S
Molecular Weight623.73 g/mol
Exact Mass623.22
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCNCC5)c(F)c4)cnc32)cc1
InChIInChI=1S/C35H31F2N5O2S/c1-23-5-8-30(9-6-23)45(43,44)42-22-33(28-19-40-41(21-28)20-24-3-2-4-29(36)15-24)32-16-27(18-39-35(32)42)26-7-10-31(34(37)17-26)25-11-13-38-14-12-25/h2-10,15-19,21-22,25,38H,11-14,20H2,1H3
InChIKeyBGRLMOBFAFDTGI-UHFFFAOYSA-N
XLogP6.91
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90033713) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCNCC5)c(F)c4)cnc32)cc1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is BGRLMOBFAFDTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N5O2S/c1-23-5-8-30(9-6-23)45(43,44)42-22-33(28-19-40-41(21-28)20-24-3-2-4-29(36)15-24)32-16-27(18-39-35(32)42)26-7-10-31(34(37)17-26)25-11-13-38-14-12-25/h2-10,15-19,21-22,25,38H,11-14,20H2,1H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 623.73 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-fluoro-4-piperidin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90033713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).