3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione

C42H45F3N8O6S — CID 168735278

IUPAC3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCCCNS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#CC4CCN(C(=O)CN5CCCCC5c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)cc23)c1F
InChIInChI=1S/C42H45F3N8O6S/c1-2-16-48-60(58,59)51-33-11-10-31(43)38(39(33)45)40(56)30-23-47-41-29(30)20-26(22-46-41)7-6-25-14-18-52(19-15-25)37(55)24-53-17-4-3-5-35(53)28-9-8-27(21-32(28)44)49-34-12-13-36(54)50-42(34)57/h8-11,20-23,25,34-35,48-49,51H,2-5,12-19,24H2,1H3,(H,46,47)(H,50,54,57)
InChIKeyQPUYOMQWIYKYHJ-UHFFFAOYSA-N
MW846.93 g/mol
LogP4.90
Rot. Bonds12

About 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 168735278) has the molecular formula C42H45F3N8O6S and a molecular weight of 846.93 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID168735278
Molecular FormulaC42H45F3N8O6S
Molecular Weight846.93 g/mol
Exact Mass846.31
IUPAC Name3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCCCNS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#CC4CCN(C(=O)CN5CCCCC5c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)cc23)c1F
InChIInChI=1S/C42H45F3N8O6S/c1-2-16-48-60(58,59)51-33-11-10-31(43)38(39(33)45)40(56)30-23-47-41-29(30)20-26(22-46-41)7-6-25-14-18-52(19-15-25)37(55)24-53-17-4-3-5-35(53)28-9-8-27(21-32(28)44)49-34-12-13-36(54)50-42(34)57/h8-11,20-23,25,34-35,48-49,51H,2-5,12-19,24H2,1H3,(H,46,47)(H,50,54,57)
InChIKeyQPUYOMQWIYKYHJ-UHFFFAOYSA-N
XLogP4.90
TPSA185.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500846.93
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 168735278) is 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione is CCCNS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#CC4CCN(C(=O)CN5CCCCC5c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)cc23)c1F.
What is the InChIKey of 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is QPUYOMQWIYKYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N8O6S/c1-2-16-48-60(58,59)51-33-11-10-31(43)38(39(33)45)40(56)30-23-47-41-29(30)20-26(22-46-41)7-6-25-14-18-52(19-15-25)37(55)24-53-17-4-3-5-35(53)28-9-8-27(21-32(28)44)49-34-12-13-36(54)50-42(34)57/h8-11,20-23,25,34-35,48-49,51H,2-5,12-19,24H2,1H3,(H,46,47)(H,50,54,57).
What are the key properties of 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 846.93 g/mol, XLogP of 4.90, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[4-[2-[3-[2,6-difluoro-3-(propylsulfamoylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 168735278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).