N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide

C49H51F2N9O9 — CID 175523946

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4OCCOCCOCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C49H51F2N9O9/c1-6-40(63)57-17-18-58(29(5)24-57)45-31-23-34(51)43(55-46(31)60(49(66)56-45)44-28(4)15-16-52-42(44)27(2)3)41-33(50)10-8-12-37(41)69-22-21-67-19-20-68-26-39(62)53-35-11-7-9-30-32(35)25-59(48(30)65)36-13-14-38(61)54-47(36)64/h6-12,15-16,23,27,29,36H,1,13-14,17-22,24-26H2,2-5H3,(H,53,62)(H,54,61,64)/t29-,36?/m0/s1
InChIKeyWFKRKCDRSDKOLF-FIMWSPJOSA-N
MW948.00 g/mol
LogP4.59
Rot. Bonds16

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide (PubChem CID 175523946) has the molecular formula C49H51F2N9O9 and a molecular weight of 948.00 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide
PubChem CID175523946
Molecular FormulaC49H51F2N9O9
Molecular Weight948.00 g/mol
Exact Mass947.38
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4OCCOCCOCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C49H51F2N9O9/c1-6-40(63)57-17-18-58(29(5)24-57)45-31-23-34(51)43(55-46(31)60(49(66)56-45)44-28(4)15-16-52-42(44)27(2)3)41-33(50)10-8-12-37(41)69-22-21-67-19-20-68-26-39(62)53-35-11-7-9-30-32(35)25-59(48(30)65)36-13-14-38(61)54-47(36)64/h6-12,15-16,23,27,29,36H,1,13-14,17-22,24-26H2,2-5H3,(H,53,62)(H,54,61,64)/t29-,36?/m0/s1
InChIKeyWFKRKCDRSDKOLF-FIMWSPJOSA-N
XLogP4.59
TPSA207.49 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.00
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide (CID 175523946) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4OCCOCCOCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide?
The InChIKey is WFKRKCDRSDKOLF-FIMWSPJOSA-N. The full InChI is InChI=1S/C49H51F2N9O9/c1-6-40(63)57-17-18-58(29(5)24-57)45-31-23-34(51)43(55-46(31)60(49(66)56-45)44-28(4)15-16-52-42(44)27(2)3)41-33(50)10-8-12-37(41)69-22-21-67-19-20-68-26-39(62)53-35-11-7-9-30-32(35)25-59(48(30)65)36-13-14-38(61)54-47(36)64/h6-12,15-16,23,27,29,36H,1,13-14,17-22,24-26H2,2-5H3,(H,53,62)(H,54,61,64)/t29-,36?/m0/s1.
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide has a molecular weight of 948.00 g/mol, XLogP of 4.59, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 175523946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).