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

C41H41F2N9O7S — CID 135147148

IUPACN-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-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(N(C)C4CCN(CCOc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F
InChIInChI=1S/C41H41F2N9O7S/c1-3-19-60(57,58)48-29-8-7-28(42)38(36(29)43)51-22-27(24-20-44-23-45-21-24)37-30(51)9-11-33(46-37)49(2)25-13-15-50(16-14-25)17-18-59-32-6-4-5-26-35(32)41(56)52(40(26)55)31-10-12-34(53)47-39(31)54/h4-9,11,20-23,25,31,48H,3,10,12-19H2,1-2H3,(H,47,53,54)/t31-/m0/s1
InChIKeyFSJZCGAHCJPEHU-HKBQPEDESA-N
MW841.90 g/mol
LogP4.29
Rot. Bonds13

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

N-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135147148) has the molecular formula C41H41F2N9O7S and a molecular weight of 841.90 g/mol. Its IUPAC name is N-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID135147148
Molecular FormulaC41H41F2N9O7S
Molecular Weight841.90 g/mol
Exact Mass841.28
IUPAC NameN-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-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(N(C)C4CCN(CCOc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F
InChIInChI=1S/C41H41F2N9O7S/c1-3-19-60(57,58)48-29-8-7-28(42)38(36(29)43)51-22-27(24-20-44-23-45-21-24)37-30(51)9-11-33(46-37)49(2)25-13-15-50(16-14-25)17-18-59-32-6-4-5-26-35(32)41(56)52(40(26)55)31-10-12-34(53)47-39(31)54/h4-9,11,20-23,25,31,48H,3,10,12-19H2,1-2H3,(H,47,53,54)/t31-/m0/s1
InChIKeyFSJZCGAHCJPEHU-HKBQPEDESA-N
XLogP4.29
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.90
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-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-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135147148) is N-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-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-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-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(N(C)C4CCN(CCOc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F.
What is the InChIKey of N-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is FSJZCGAHCJPEHU-HKBQPEDESA-N. The full InChI is InChI=1S/C41H41F2N9O7S/c1-3-19-60(57,58)48-29-8-7-28(42)38(36(29)43)51-22-27(24-20-44-23-45-21-24)37-30(51)9-11-33(46-37)49(2)25-13-15-50(16-14-25)17-18-59-32-6-4-5-26-35(32)41(56)52(40(26)55)31-10-12-34(53)47-39(31)54/h4-9,11,20-23,25,31,48H,3,10,12-19H2,1-2H3,(H,47,53,54)/t31-/m0/s1.
What are the key properties of N-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 841.90 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[1-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135147148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).