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

C43H42F3N11O6 — CID 156579402

IUPAC2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNc1c(C(N)=O)c(C2CC2)nc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCn4cc(C(C)(C)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)nc3)cc12
InChIInChI=1S/C43H42F3N11O6/c1-42(2,53-27-8-6-7-23-33(27)41(63)57(40(23)62)30-13-14-32(58)52-39(30)61)31-20-56(55-54-31)16-5-4-15-49-38(60)28-12-11-22(19-50-28)24-17-25-29(18-26(24)43(44,45)46)51-35(21-9-10-21)34(37(47)59)36(25)48-3/h6-8,11-12,17-21,30,53H,4-5,9-10,13-16H2,1-3H3,(H2,47,59)(H,48,51)(H,49,60)(H,52,58,61)
InChIKeyYEEQJIGVSAZXJY-UHFFFAOYSA-N
MW865.87 g/mol
LogP4.88
Rot. Bonds14

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

2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 156579402) has the molecular formula C43H42F3N11O6 and a molecular weight of 865.87 g/mol. Its IUPAC name is 2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID156579402
Molecular FormulaC43H42F3N11O6
Molecular Weight865.87 g/mol
Exact Mass865.33
IUPAC Name2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNc1c(C(N)=O)c(C2CC2)nc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCn4cc(C(C)(C)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)nc3)cc12
InChIInChI=1S/C43H42F3N11O6/c1-42(2,53-27-8-6-7-23-33(27)41(63)57(40(23)62)30-13-14-32(58)52-39(30)61)31-20-56(55-54-31)16-5-4-15-49-38(60)28-12-11-22(19-50-28)24-17-25-29(18-26(24)43(44,45)46)51-35(21-9-10-21)34(37(47)59)36(25)48-3/h6-8,11-12,17-21,30,53H,4-5,9-10,13-16H2,1-3H3,(H2,47,59)(H,48,51)(H,49,60)(H,52,58,61)
InChIKeyYEEQJIGVSAZXJY-UHFFFAOYSA-N
XLogP4.88
TPSA236.29 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.87
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (CID 156579402) is 2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is CNc1c(C(N)=O)c(C2CC2)nc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCn4cc(C(C)(C)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)nc3)cc12.
What is the InChIKey of 2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is YEEQJIGVSAZXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F3N11O6/c1-42(2,53-27-8-6-7-23-33(27)41(63)57(40(23)62)30-13-14-32(58)52-39(30)61)31-20-56(55-54-31)16-5-4-15-49-38(60)28-12-11-22(19-50-28)24-17-25-29(18-26(24)43(44,45)46)51-35(21-9-10-21)34(37(47)59)36(25)48-3/h6-8,11-12,17-21,30,53H,4-5,9-10,13-16H2,1-3H3,(H2,47,59)(H,48,51)(H,49,60)(H,52,58,61).
What are the key properties of 2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 865.87 g/mol, XLogP of 4.88, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[6-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 156579402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).