(3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C41H46F3N9O7 — CID 163222696

IUPAC(3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ncc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C41H46F3N9O7/c1-25-31(19-28(23-45-25)47-40(58)52-7-6-26(24-52)21-41(42,43)44)27-18-34(51-13-15-59-16-14-51)37(46-22-27)60-17-12-49-8-10-50(11-9-49)29-2-3-30-32(20-29)39(57)53(38(30)56)33-4-5-35(54)48-36(33)55/h2-3,18-20,22-23,26,33H,4-17,21,24H2,1H3,(H,47,58)(H,48,54,55)/t26-,33?/m0/s1
InChIKeyMTXYKBJSGCEYSL-AYTRYJACSA-N
MW833.87 g/mol
LogP3.70
Rot. Bonds10

About (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 163222696) has the molecular formula C41H46F3N9O7 and a molecular weight of 833.87 g/mol. Its IUPAC name is (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID163222696
Molecular FormulaC41H46F3N9O7
Molecular Weight833.87 g/mol
Exact Mass833.35
IUPAC Name(3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ncc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C41H46F3N9O7/c1-25-31(19-28(23-45-25)47-40(58)52-7-6-26(24-52)21-41(42,43)44)27-18-34(51-13-15-59-16-14-51)37(46-22-27)60-17-12-49-8-10-50(11-9-49)29-2-3-30-32(20-29)39(57)53(38(30)56)33-4-5-35(54)48-36(33)55/h2-3,18-20,22-23,26,33H,4-17,21,24H2,1H3,(H,47,58)(H,48,54,55)/t26-,33?/m0/s1
InChIKeyMTXYKBJSGCEYSL-AYTRYJACSA-N
XLogP3.70
TPSA169.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.87
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 163222696) is (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ncc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is MTXYKBJSGCEYSL-AYTRYJACSA-N. The full InChI is InChI=1S/C41H46F3N9O7/c1-25-31(19-28(23-45-25)47-40(58)52-7-6-26(24-52)21-41(42,43)44)27-18-34(51-13-15-59-16-14-51)37(46-22-27)60-17-12-49-8-10-50(11-9-49)29-2-3-30-32(20-29)39(57)53(38(30)56)33-4-5-35(54)48-36(33)55/h2-3,18-20,22-23,26,33H,4-17,21,24H2,1H3,(H,47,58)(H,48,54,55)/t26-,33?/m0/s1.
What are the key properties of (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 833.87 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 163222696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).