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

C33H30FN7O2S — CID 90030909

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCNCC5)cn4)cnc32)cc1
InChIInChI=1S/C33H30FN7O2S/c1-23-5-8-29(9-6-23)44(42,43)41-22-31(26-18-38-40(21-26)20-24-3-2-4-27(34)15-24)30-16-25(17-37-33(30)41)32-10-7-28(19-36-32)39-13-11-35-12-14-39/h2-10,15-19,21-22,35H,11-14,20H2,1H3
InChIKeyQRGNLXSGBXGOAG-UHFFFAOYSA-N
MW607.72 g/mol
LogP5.10
Rot. Bonds7

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

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine (PubChem CID 90030909) has the molecular formula C33H30FN7O2S and a molecular weight of 607.72 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine
PubChem CID90030909
Molecular FormulaC33H30FN7O2S
Molecular Weight607.72 g/mol
Exact Mass607.22
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCNCC5)cn4)cnc32)cc1
InChIInChI=1S/C33H30FN7O2S/c1-23-5-8-29(9-6-23)44(42,43)41-22-31(26-18-38-40(21-26)20-24-3-2-4-27(34)15-24)30-16-25(17-37-33(30)41)32-10-7-28(19-36-32)39-13-11-35-12-14-39/h2-10,15-19,21-22,35H,11-14,20H2,1H3
InChIKeyQRGNLXSGBXGOAG-UHFFFAOYSA-N
XLogP5.10
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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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-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine (CID 90030909) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-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-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCNCC5)cn4)cnc32)cc1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine?
The InChIKey is QRGNLXSGBXGOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O2S/c1-23-5-8-29(9-6-23)44(42,43)41-22-31(26-18-38-40(21-26)20-24-3-2-4-27(34)15-24)30-16-25(17-37-33(30)41)32-10-7-28(19-36-32)39-13-11-35-12-14-39/h2-10,15-19,21-22,35H,11-14,20H2,1H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine has a molecular weight of 607.72 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 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-(5-piperazin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90030909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).