2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C44H43F3N10O8 — CID 138695140

IUPAC2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(c1cc(-c2nc(C(=O)Nc3cn(-c4ccc5c(c4)CN(CCOCCOCCNc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)nc3C(F)(F)F)co2)ccn1)C1CC1
InChIInChI=1S/C44H43F3N10O8/c1-54(28-7-8-28)35-20-25(11-12-49-35)41-51-33(24-65-41)39(59)50-32-23-56(53-38(32)44(45,46)47)29-6-5-26-21-55(22-27(26)19-29)14-16-64-18-17-63-15-13-48-31-4-2-3-30-37(31)43(62)57(42(30)61)34-9-10-36(58)52-40(34)60/h2-6,11-12,19-20,23-24,28,34,48H,7-10,13-18,21-22H2,1H3,(H,50,59)(H,52,58,60)
InChIKeyOERBBQZKTUPPGS-UHFFFAOYSA-N
MW896.88 g/mol
LogP4.65
Rot. Bonds17

About 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138695140) has the molecular formula C44H43F3N10O8 and a molecular weight of 896.88 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID138695140
Molecular FormulaC44H43F3N10O8
Molecular Weight896.88 g/mol
Exact Mass896.32
IUPAC Name2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(c1cc(-c2nc(C(=O)Nc3cn(-c4ccc5c(c4)CN(CCOCCOCCNc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)nc3C(F)(F)F)co2)ccn1)C1CC1
InChIInChI=1S/C44H43F3N10O8/c1-54(28-7-8-28)35-20-25(11-12-49-35)41-51-33(24-65-41)39(59)50-32-23-56(53-38(32)44(45,46)47)29-6-5-26-21-55(22-27(26)19-29)14-16-64-18-17-63-15-13-48-31-4-2-3-30-37(31)43(62)57(42(30)61)34-9-10-36(58)52-40(34)60/h2-6,11-12,19-20,23-24,28,34,48H,7-10,13-18,21-22H2,1H3,(H,50,59)(H,52,58,60)
InChIKeyOERBBQZKTUPPGS-UHFFFAOYSA-N
XLogP4.65
TPSA206.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.88
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 138695140) is 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN(c1cc(-c2nc(C(=O)Nc3cn(-c4ccc5c(c4)CN(CCOCCOCCNc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)nc3C(F)(F)F)co2)ccn1)C1CC1.
What is the InChIKey of 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is OERBBQZKTUPPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F3N10O8/c1-54(28-7-8-28)35-20-25(11-12-49-35)41-51-33(24-65-41)39(59)50-32-23-56(53-38(32)44(45,46)47)29-6-5-26-21-55(22-27(26)19-29)14-16-64-18-17-63-15-13-48-31-4-2-3-30-37(31)43(62)57(42(30)61)34-9-10-36(58)52-40(34)60/h2-6,11-12,19-20,23-24,28,34,48H,7-10,13-18,21-22H2,1H3,(H,50,59)(H,52,58,60).
What are the key properties of 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 896.88 g/mol, XLogP of 4.65, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(methyl)amino]-4-pyridinyl]-N-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-1,3-dihydroisoindol-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138695140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).