N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

C44H49F2N9O6S — CID 135173576

IUPACN-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCCN(c1ccc2c(n1)c(-c1cncnc1)cn2-c1c(F)ccc(NS(=O)(=O)CCC)c1F)C1CCN(CCOc2cccc3c2C(=O)N(C2CCCNC2=O)C3=O)CC1
InChIInChI=1S/C44H49F2N9O6S/c1-3-5-18-53(29-15-19-52(20-16-29)21-22-61-36-10-6-8-30-38(36)44(58)55(43(30)57)35-9-7-17-49-42(35)56)37-14-13-34-40(50-37)31(28-24-47-27-48-25-28)26-54(34)41-32(45)11-12-33(39(41)46)51-62(59,60)23-4-2/h6,8,10-14,24-27,29,35,51H,3-5,7,9,15-23H2,1-2H3,(H,49,56)
InChIKeyMCQCJJGTJLUZEL-UHFFFAOYSA-N
MW870.00 g/mol
LogP5.94
Rot. Bonds16

About N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135173576) has the molecular formula C44H49F2N9O6S and a molecular weight of 870.00 g/mol. Its IUPAC name is N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID135173576
Molecular FormulaC44H49F2N9O6S
Molecular Weight870.00 g/mol
Exact Mass869.35
IUPAC NameN-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCCN(c1ccc2c(n1)c(-c1cncnc1)cn2-c1c(F)ccc(NS(=O)(=O)CCC)c1F)C1CCN(CCOc2cccc3c2C(=O)N(C2CCCNC2=O)C3=O)CC1
InChIInChI=1S/C44H49F2N9O6S/c1-3-5-18-53(29-15-19-52(20-16-29)21-22-61-36-10-6-8-30-38(36)44(58)55(43(30)57)35-9-7-17-49-42(35)56)37-14-13-34-40(50-37)31(28-24-47-27-48-25-28)26-54(34)41-32(45)11-12-33(39(41)46)51-62(59,60)23-4-2/h6,8,10-14,24-27,29,35,51H,3-5,7,9,15-23H2,1-2H3,(H,49,56)
InChIKeyMCQCJJGTJLUZEL-UHFFFAOYSA-N
XLogP5.94
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.00
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-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-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135173576) is N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-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-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCCN(c1ccc2c(n1)c(-c1cncnc1)cn2-c1c(F)ccc(NS(=O)(=O)CCC)c1F)C1CCN(CCOc2cccc3c2C(=O)N(C2CCCNC2=O)C3=O)CC1.
What is the InChIKey of N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is MCQCJJGTJLUZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F2N9O6S/c1-3-5-18-53(29-15-19-52(20-16-29)21-22-61-36-10-6-8-30-38(36)44(58)55(43(30)57)35-9-7-17-49-42(35)56)37-14-13-34-40(50-37)31(28-24-47-27-48-25-28)26-54(34)41-32(45)11-12-33(39(41)46)51-62(59,60)23-4-2/h6,8,10-14,24-27,29,35,51H,3-5,7,9,15-23H2,1-2H3,(H,49,56).
What are the key properties of N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 870.00 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[butyl-[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]amino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135173576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).