N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

C42H42F2N8O7S — CID 146548516

IUPACN-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(C(C)C4CCN(CCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F
InChIInChI=1S/C42H42F2N8O7S/c1-3-19-60(57,58)49-31-8-7-29(43)39(37(31)44)51-22-28(26-20-45-23-46-21-26)38-32(51)10-9-30(47-38)24(2)25-13-15-50(16-14-25)17-18-59-34-6-4-5-27-36(34)42(56)52(41(27)55)33-11-12-35(53)48-40(33)54/h4-10,20-25,33,49H,3,11-19H2,1-2H3,(H,48,53,54)
InChIKeySAADTKUOWCVPEM-UHFFFAOYSA-N
MW840.91 g/mol
LogP5.21
Rot. Bonds13

About N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 146548516) has the molecular formula C42H42F2N8O7S and a molecular weight of 840.91 g/mol. Its IUPAC name is N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID146548516
Molecular FormulaC42H42F2N8O7S
Molecular Weight840.91 g/mol
Exact Mass840.29
IUPAC NameN-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(C(C)C4CCN(CCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F
InChIInChI=1S/C42H42F2N8O7S/c1-3-19-60(57,58)49-31-8-7-29(43)39(37(31)44)51-22-28(26-20-45-23-46-21-26)38-32(51)10-9-30(47-38)24(2)25-13-15-50(16-14-25)17-18-59-34-6-4-5-27-36(34)42(56)52(41(27)55)33-11-12-35(53)48-40(33)54/h4-10,20-25,33,49H,3,11-19H2,1-2H3,(H,48,53,54)
InChIKeySAADTKUOWCVPEM-UHFFFAOYSA-N
XLogP5.21
TPSA185.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.91
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 146548516) is N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(C(C)C4CCN(CCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F.
What is the InChIKey of N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is SAADTKUOWCVPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N8O7S/c1-3-19-60(57,58)49-31-8-7-29(43)39(37(31)44)51-22-28(26-20-45-23-46-21-26)38-32(51)10-9-30(47-38)24(2)25-13-15-50(16-14-25)17-18-59-34-6-4-5-27-36(34)42(56)52(41(27)55)33-11-12-35(53)48-40(33)54/h4-10,20-25,33,49H,3,11-19H2,1-2H3,(H,48,53,54).
What are the key properties of N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 840.91 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[1-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]ethyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 146548516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).