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

C36H31FN6O3S — CID 90035568

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnn(CCOCc5ccccc5)c4)cnc32)cc1
InChIInChI=1S/C36H31FN6O3S/c1-26-10-12-33(13-11-26)47(44,45)43-24-35(31-20-40-42(23-31)21-28-8-5-9-32(37)16-28)34-17-29(18-38-36(34)43)30-19-39-41(22-30)14-15-46-25-27-6-3-2-4-7-27/h2-13,16-20,22-24H,14-15,21,25H2,1H3
InChIKeyLPPNTYKANORFGK-UHFFFAOYSA-N
MW646.75 g/mol
LogP6.71
Rot. Bonds11

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

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 90035568) has the molecular formula C36H31FN6O3S and a molecular weight of 646.75 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID90035568
Molecular FormulaC36H31FN6O3S
Molecular Weight646.75 g/mol
Exact Mass646.22
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnn(CCOCc5ccccc5)c4)cnc32)cc1
InChIInChI=1S/C36H31FN6O3S/c1-26-10-12-33(13-11-26)47(44,45)43-24-35(31-20-40-42(23-31)21-28-8-5-9-32(37)16-28)34-17-29(18-38-36(34)43)30-19-39-41(22-30)14-15-46-25-27-6-3-2-4-7-27/h2-13,16-20,22-24H,14-15,21,25H2,1H3
InChIKeyLPPNTYKANORFGK-UHFFFAOYSA-N
XLogP6.71
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
CID 59238619
1-(Benzenesulfonyl)-5-(8-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238627
4-[4-[1-(Benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine
CID 59238696
4-[4-[1-(Benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
CID 59238819
4-[4-[1-(Benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 59238837
12-Ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67361798
3-(1-(2-fluorobenzyl)-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 71818268
4-[2-[4-[3-[3-Fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine
CID 90029024
(S)-1-(4-(4-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)piperidin-1-yl)propan-2-ol
CID 90030588
1-[4-[4-[3-[1-[(3-Fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-1-yl]propan-2-ol
CID 90030589
3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-5-(6-(4-(2-methoxyethyl)piperazin-1-yl)pyridin-3-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90031239
5-(4-(4-(2-(benzyloxy)ethyl)piperazin-1-yl)phenyl)-3-(1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90033534

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (CID 90035568) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cnn(CCOCc5ccccc5)c4)cnc32)cc1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is LPPNTYKANORFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN6O3S/c1-26-10-12-33(13-11-26)47(44,45)43-24-35(31-20-40-42(23-31)21-28-8-5-9-32(37)16-28)34-17-29(18-38-36(34)43)30-19-39-41(22-30)14-15-46-25-27-6-3-2-4-7-27/h2-13,16-20,22-24H,14-15,21,25H2,1H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 646.75 g/mol, XLogP of 6.71, 11 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-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90035568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).