3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C38H42ClFN8O5S — CID 171481110

IUPAC3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(CCCS(=O)(=O)N4CCN(c5cccc(-c6cnc7[nH]cc(C8CC8)c7c6Cl)c5)C(=O)C4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C38H42ClFN8O5S/c39-36-29(22-42-37-35(36)28(21-41-37)24-5-6-24)25-3-1-4-27(19-25)48-17-16-47(23-34(48)50)54(52,53)18-2-11-45-12-14-46(15-13-45)32-9-7-26(20-30(32)40)43-31-8-10-33(49)44-38(31)51/h1,3-4,7,9,19-22,24,31,43H,2,5-6,8,10-18,23H2,(H,41,42)(H,44,49,51)
InChIKeyFUAOXFQCJAOWRO-UHFFFAOYSA-N
MW777.32 g/mol
LogP4.31
Rot. Bonds11

About 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 171481110) has the molecular formula C38H42ClFN8O5S and a molecular weight of 777.32 g/mol. Its IUPAC name is 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID171481110
Molecular FormulaC38H42ClFN8O5S
Molecular Weight777.32 g/mol
Exact Mass776.27
IUPAC Name3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(CCCS(=O)(=O)N4CCN(c5cccc(-c6cnc7[nH]cc(C8CC8)c7c6Cl)c5)C(=O)C4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C38H42ClFN8O5S/c39-36-29(22-42-37-35(36)28(21-41-37)24-5-6-24)25-3-1-4-27(19-25)48-17-16-47(23-34(48)50)54(52,53)18-2-11-45-12-14-46(15-13-45)32-9-7-26(20-30(32)40)43-31-8-10-33(49)44-38(31)51/h1,3-4,7,9,19-22,24,31,43H,2,5-6,8,10-18,23H2,(H,41,42)(H,44,49,51)
InChIKeyFUAOXFQCJAOWRO-UHFFFAOYSA-N
XLogP4.31
TPSA151.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.32
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 171481110) is 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCN(CCCS(=O)(=O)N4CCN(c5cccc(-c6cnc7[nH]cc(C8CC8)c7c6Cl)c5)C(=O)C4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is FUAOXFQCJAOWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClFN8O5S/c39-36-29(22-42-37-35(36)28(21-41-37)24-5-6-24)25-3-1-4-27(19-25)48-17-16-47(23-34(48)50)54(52,53)18-2-11-45-12-14-46(15-13-45)32-9-7-26(20-30(32)40)43-31-8-10-33(49)44-38(31)51/h1,3-4,7,9,19-22,24,31,43H,2,5-6,8,10-18,23H2,(H,41,42)(H,44,49,51).
What are the key properties of 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 777.32 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-[4-[3-(4-chloro-3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]sulfonylpropyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 171481110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).