N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide

C44H40F4N10O6 — CID 156535609

IUPACN-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCn4cc(C5(Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nn4)c(F)c3)cc12
InChIInChI=1S/C44H40F4N10O6/c1-49-37-27-18-26(29(44(46,47)48)19-32(27)51-20-28(37)39(61)52-23-8-9-23)22-7-10-24(30(45)17-22)38(60)50-15-2-3-16-57-21-34(55-56-57)43(13-14-43)54-31-6-4-5-25-36(31)42(64)58(41(25)63)33-11-12-35(59)53-40(33)62/h4-7,10,17-21,23,33,54H,2-3,8-9,11-16H2,1H3,(H,49,51)(H,50,60)(H,52,61)(H,53,59,62)
InChIKeyRAQADFYVJCVPLA-UHFFFAOYSA-N
MW880.86 g/mol
LogP5.30
Rot. Bonds14

About N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide

N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 156535609) has the molecular formula C44H40F4N10O6 and a molecular weight of 880.86 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID156535609
Molecular FormulaC44H40F4N10O6
Molecular Weight880.86 g/mol
Exact Mass880.31
IUPAC NameN-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCn4cc(C5(Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nn4)c(F)c3)cc12
InChIInChI=1S/C44H40F4N10O6/c1-49-37-27-18-26(29(44(46,47)48)19-32(27)51-20-28(37)39(61)52-23-8-9-23)22-7-10-24(30(45)17-22)38(60)50-15-2-3-16-57-21-34(55-56-57)43(13-14-43)54-31-6-4-5-25-36(31)42(64)58(41(25)63)33-11-12-35(59)53-40(33)62/h4-7,10,17-21,23,33,54H,2-3,8-9,11-16H2,1H3,(H,49,51)(H,50,60)(H,52,61)(H,53,59,62)
InChIKeyRAQADFYVJCVPLA-UHFFFAOYSA-N
XLogP5.30
TPSA209.41 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.86
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (CID 156535609) is N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCn4cc(C5(Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nn4)c(F)c3)cc12.
What is the InChIKey of N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is RAQADFYVJCVPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F4N10O6/c1-49-37-27-18-26(29(44(46,47)48)19-32(27)51-20-28(37)39(61)52-23-8-9-23)22-7-10-24(30(45)17-22)38(60)50-15-2-3-16-57-21-34(55-56-57)43(13-14-43)54-31-6-4-5-25-36(31)42(64)58(41(25)63)33-11-12-35(59)53-40(33)62/h4-7,10,17-21,23,33,54H,2-3,8-9,11-16H2,1H3,(H,49,51)(H,50,60)(H,52,61)(H,53,59,62).
What are the key properties of N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 880.86 g/mol, XLogP of 5.30, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclopropyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 156535609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).