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

C37H38FN7O2S — CID 90030662

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC(C)C)CC5)nc4)cnc32)cc1
InChIInChI=1S/C37H38FN7O2S/c1-26(2)22-42-13-15-43(16-14-42)36-12-9-29(19-39-36)30-18-34-35(31-21-41-44(24-31)23-28-5-4-6-32(38)17-28)25-45(37(34)40-20-30)48(46,47)33-10-7-27(3)8-11-33/h4-12,17-21,24-26H,13-16,22-23H2,1-3H3
InChIKeyOUROMTIYRYZQTL-UHFFFAOYSA-N
MW663.82 g/mol
LogP6.47
Rot. Bonds9

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

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine (PubChem CID 90030662) has the molecular formula C37H38FN7O2S and a molecular weight of 663.82 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-[4-(2-methylpropyl)piperazin-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-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine
PubChem CID90030662
Molecular FormulaC37H38FN7O2S
Molecular Weight663.82 g/mol
Exact Mass663.28
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC(C)C)CC5)nc4)cnc32)cc1
InChIInChI=1S/C37H38FN7O2S/c1-26(2)22-42-13-15-43(16-14-42)36-12-9-29(19-39-36)30-18-34-35(31-21-41-44(24-31)23-28-5-4-6-32(38)17-28)25-45(37(34)40-20-30)48(46,47)33-10-7-27(3)8-11-33/h4-12,17-21,24-26H,13-16,22-23H2,1-3H3
InChIKeyOUROMTIYRYZQTL-UHFFFAOYSA-N
XLogP6.47
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine with MolForge

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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-(2-methylpropyl)piperazin-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-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine (CID 90030662) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-[4-(2-methylpropyl)piperazin-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-(2-methylpropyl)piperazin-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-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC(C)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-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine?
The InChIKey is OUROMTIYRYZQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN7O2S/c1-26(2)22-42-13-15-43(16-14-42)36-12-9-29(19-39-36)30-18-34-35(31-21-41-44(24-31)23-28-5-4-6-32(38)17-28)25-45(37(34)40-20-30)48(46,47)33-10-7-27(3)8-11-33/h4-12,17-21,24-26H,13-16,22-23H2,1-3H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine has a molecular weight of 663.82 g/mol, XLogP of 6.47, 9 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-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90030662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).