2-cyclopropyl-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]ethanone

C38H36FN7O3S — CID 90031702

IUPAC2-cyclopropyl-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]ethanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CC6CC6)CC5)nc4)cnc32)cc1
InChIInChI=1S/C38H36FN7O3S/c1-26-5-10-33(11-6-26)50(48,49)46-25-35(31-22-42-45(24-31)23-28-3-2-4-32(39)17-28)34-19-30(21-41-38(34)46)29-9-12-36(40-20-29)43-13-15-44(16-14-43)37(47)18-27-7-8-27/h2-6,9-12,17,19-22,24-25,27H,7-8,13-16,18,23H2,1H3
InChIKeyXVUPVWHVXLAYRI-UHFFFAOYSA-N
MW689.82 g/mol
LogP6.14
Rot. Bonds9

About 2-cyclopropyl-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]ethanone

2-cyclopropyl-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]ethanone (PubChem CID 90031702) has the molecular formula C38H36FN7O3S and a molecular weight of 689.82 g/mol. Its IUPAC name is 2-cyclopropyl-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]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-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]ethanone
PubChem CID90031702
Molecular FormulaC38H36FN7O3S
Molecular Weight689.82 g/mol
Exact Mass689.26
IUPAC Name2-cyclopropyl-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]ethanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CC6CC6)CC5)nc4)cnc32)cc1
InChIInChI=1S/C38H36FN7O3S/c1-26-5-10-33(11-6-26)50(48,49)46-25-35(31-22-42-45(24-31)23-28-3-2-4-32(39)17-28)34-19-30(21-41-38(34)46)29-9-12-36(40-20-29)43-13-15-44(16-14-43)37(47)18-27-7-8-27/h2-6,9-12,17,19-22,24-25,27H,7-8,13-16,18,23H2,1H3
InChIKeyXVUPVWHVXLAYRI-UHFFFAOYSA-N
XLogP6.14
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-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]ethanone?
The IUPAC name of 2-cyclopropyl-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]ethanone (CID 90031702) is 2-cyclopropyl-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]ethanone.
What is the SMILES notation for 2-cyclopropyl-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]ethanone?
The canonical SMILES for 2-cyclopropyl-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]ethanone is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CC6CC6)CC5)nc4)cnc32)cc1.
What is the InChIKey of 2-cyclopropyl-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]ethanone?
The InChIKey is XVUPVWHVXLAYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN7O3S/c1-26-5-10-33(11-6-26)50(48,49)46-25-35(31-22-42-45(24-31)23-28-3-2-4-32(39)17-28)34-19-30(21-41-38(34)46)29-9-12-36(40-20-29)43-13-15-44(16-14-43)37(47)18-27-7-8-27/h2-6,9-12,17,19-22,24-25,27H,7-8,13-16,18,23H2,1H3.
What are the key properties of 2-cyclopropyl-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]ethanone?
2-cyclopropyl-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]ethanone has a molecular weight of 689.82 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-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]ethanone is sourced from PubChem (CID 90031702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).