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

C42H47F3N8O7 — CID 163222701

IUPAC(3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(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/C42H47F3N8O7/c1-26-2-3-29(47-41(58)52-9-8-27(25-52)23-42(43,44)45)21-32(26)28-20-35(51-15-17-59-18-16-51)38(46-24-28)60-19-14-49-10-12-50(13-11-49)30-4-5-31-33(22-30)40(57)53(39(31)56)34-6-7-36(54)48-37(34)55/h2-5,20-22,24,27,34H,6-19,23,25H2,1H3,(H,47,58)(H,48,54,55)/t27-,34?/m0/s1
InChIKeyLRSPRURQRZURLJ-DVRVPOOOSA-N
MW832.88 g/mol
LogP4.30
Rot. Bonds10

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

(3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 163222701) has the molecular formula C42H47F3N8O7 and a molecular weight of 832.88 g/mol. Its IUPAC name is (3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID163222701
Molecular FormulaC42H47F3N8O7
Molecular Weight832.88 g/mol
Exact Mass832.35
IUPAC Name(3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(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/C42H47F3N8O7/c1-26-2-3-29(47-41(58)52-9-8-27(25-52)23-42(43,44)45)21-32(26)28-20-35(51-15-17-59-18-16-51)38(46-24-28)60-19-14-49-10-12-50(13-11-49)30-4-5-31-33(22-30)40(57)53(39(31)56)34-6-7-36(54)48-37(34)55/h2-5,20-22,24,27,34H,6-19,23,25H2,1H3,(H,47,58)(H,48,54,55)/t27-,34?/m0/s1
InChIKeyLRSPRURQRZURLJ-DVRVPOOOSA-N
XLogP4.30
TPSA156.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.88
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

(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
N-[3-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
CID 162439016
(R)-3-((S)-7-((1-(6-((1R,3S)-3-methyl-2-(2,2,2-trifluoroethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyridin-3-yl)piperidin-4-yl)methyl)-1-oxo-1,3,5,5a,6,7,8,9-octahydro-2H-pyrazino[1'',2'':4,5][1,4]oxazino[2,3-e]isoindol-2-yl)piperidine-2,6-dione
CID 170727758
(10bR)-9-[(2-ethoxypyridin-3-yl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 11486159
(10bR)-9-[(2-ethoxy-5-methylpyridin-3-yl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911652
3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 118889428
2-(2,6-Dioxopiperidin-3-yl)-5-[4-[6-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyridin-2-yl]oxycyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134481292
2-(2,6-Dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]propoxy]propoxy]azetidin-1-yl]isoindole-1,3-dione
CID 134481427
2-(2,6-Dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyridin-2-yl]oxypentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione
CID 134481546
2-(2,6-Dioxopiperidin-3-yl)-5-[3-[3-[3-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)pyridin-2-yl]oxycyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]isoindole-1,3-dione
CID 134481548
2-(2,6-Dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione
CID 134481745
5-[4-[2,2-Difluoro-5-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyridin-2-yl]oxycyclobutyl]oxypentyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134492587

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 163222701) is (3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(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-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is LRSPRURQRZURLJ-DVRVPOOOSA-N. The full InChI is InChI=1S/C42H47F3N8O7/c1-26-2-3-29(47-41(58)52-9-8-27(25-52)23-42(43,44)45)21-32(26)28-20-35(51-15-17-59-18-16-51)38(46-24-28)60-19-14-49-10-12-50(13-11-49)30-4-5-31-33(22-30)40(57)53(39(31)56)34-6-7-36(54)48-37(34)55/h2-5,20-22,24,27,34H,6-19,23,25H2,1H3,(H,47,58)(H,48,54,55)/t27-,34?/m0/s1.
What are the key properties of (3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 832.88 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 163222701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).