N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide

C41H39F4N7O6 — CID 147107138

IUPACN-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C41H39F4N7O6/c1-46-36-27-17-26(30(41(43,44)45)18-32(27)49-19-28(36)38(56)50-23-8-9-23)22-7-10-25(31(42)15-22)37(55)48-14-3-2-13-47-35(54)16-21-5-4-6-24-29(21)20-52(40(24)58)33-11-12-34(53)51-39(33)57/h4-7,10,15,17-19,23,33H,2-3,8-9,11-14,16,20H2,1H3,(H,46,49)(H,47,54)(H,48,55)(H,50,56)(H,51,53,57)
InChIKeyBLUDVUBEDIZCQP-UHFFFAOYSA-N
MW801.80 g/mol
LogP4.62
Rot. Bonds13

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

N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 147107138) has the molecular formula C41H39F4N7O6 and a molecular weight of 801.80 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID147107138
Molecular FormulaC41H39F4N7O6
Molecular Weight801.80 g/mol
Exact Mass801.29
IUPAC NameN-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C41H39F4N7O6/c1-46-36-27-17-26(30(41(43,44)45)18-32(27)49-19-28(36)38(56)50-23-8-9-23)22-7-10-25(31(42)15-22)37(55)48-14-3-2-13-47-35(54)16-21-5-4-6-24-29(21)20-52(40(24)58)33-11-12-34(53)51-39(33)57/h4-7,10,15,17-19,23,33H,2-3,8-9,11-14,16,20H2,1H3,(H,46,49)(H,47,54)(H,48,55)(H,50,56)(H,51,53,57)
InChIKeyBLUDVUBEDIZCQP-UHFFFAOYSA-N
XLogP4.62
TPSA178.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.80
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]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-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (CID 147107138) is N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.
What is the InChIKey of N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is BLUDVUBEDIZCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F4N7O6/c1-46-36-27-17-26(30(41(43,44)45)18-32(27)49-19-28(36)38(56)50-23-8-9-23)22-7-10-25(31(42)15-22)37(55)48-14-3-2-13-47-35(54)16-21-5-4-6-24-29(21)20-52(40(24)58)33-11-12-34(53)51-39(33)57/h4-7,10,15,17-19,23,33H,2-3,8-9,11-14,16,20H2,1H3,(H,46,49)(H,47,54)(H,48,55)(H,50,56)(H,51,53,57).
What are the key properties of N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 801.80 g/mol, XLogP of 4.62, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 147107138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).