N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide

C42H44F2N8O6 — CID 162615139

About N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide

N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide (PubChem CID 162615139) has the molecular formula C42H44F2N8O6 and a molecular weight of 794.86 g/mol. Its IUPAC name is N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide
• PubChem CID: 162615139
• Molecular Formula: C42H44F2N8O6
• Molecular Weight: 794.86 g/mol
• Exact Mass: 794.34
• IUPAC Name: N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide
• SMILES: CNc1c(C(=O)NC2CC2)cnc2cc(C(C)(F)F)c(-c3ccc(OCCCN4CCC(Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc12
• InChI: InChI=1S/C42H44F2N8O6/c1-42(43,44)30-20-32-28(37(45-2)29(22-46-32)38(54)49-24-8-9-24)19-27(30)23-7-12-35(47-21-23)58-18-4-15-51-16-13-25(14-17-51)48-31-6-3-5-26-36(31)41(57)52(40(26)56)33-10-11-34(53)50-39(33)55/h3,5-7,12,19-22,24-25,33,48H,4,8-11,13-18H2,1-2H3,(H,45,46)(H,49,54)(H,50,53,55)
• InChIKey: FRMKFYBQJMIFMV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 174.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.86
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide?

The IUPAC name of N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide (CID 162615139) is N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide?

The canonical SMILES for N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(C(C)(F)F)c(-c3ccc(OCCCN4CCC(Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc12.

What is the InChIKey of N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide?

The InChIKey is FRMKFYBQJMIFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F2N8O6/c1-42(43,44)30-20-32-28(37(45-2)29(22-46-32)38(54)49-24-8-9-24)19-27(30)23-7-12-35(47-21-23)58-18-4-15-51-16-13-25(14-17-51)48-31-6-3-5-26-36(31)41(57)52(40(26)56)33-10-11-34(53)50-39(33)55/h3,5-7,12,19-22,24-25,33,48H,4,8-11,13-18H2,1-2H3,(H,45,46)(H,49,54)(H,50,53,55).

What are the key properties of N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide?

N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide has a molecular weight of 794.86 g/mol, XLogP of 5.09, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide is sourced from PubChem (CID 162615139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).