4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane

C85H89F7N18O13 — CID 158730315

About 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane

4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane (PubChem CID 158730315) has the molecular formula C85H89F7N18O13 and a molecular weight of 1704.75 g/mol. Its IUPAC name is 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane.

Molecular Properties

• Compound Name: 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane
• PubChem CID: 158730315
• Molecular Formula: C85H89F7N18O13
• Molecular Weight: 1704.75 g/mol
• Exact Mass: 1703.68
• IUPAC Name: 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane
• SMILES: CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCN4CCC(Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)nc3)cc12.NCCCN1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.[2H]CF
• InChI: InChI=1S/C42H42F3N9O6.C21H17F3N4O3.C21H27N5O4.CH3F/c1-46-36-27-18-26(29(42(43,44)45)19-32(27)49-21-28(36)37(56)51-23-7-8-23)22-6-9-31(48-20-22)38(57)47-14-3-15-53-16-12-24(13-17-53)50-30-5-2-4-25-35(30)41(60)54(40(25)59)33-10-11-34(55)52-39(33)58;1-25-18-13-6-12(10-2-5-16(20(30)31)26-8-10)15(21(22,23)24)7-17(13)27-9-14(18)19(29)28-11-3-4-11;22-9-2-10-25-11-7-13(8-12-25)23-15-4-1-3-14-18(15)21(30)26(20(14)29)16-5-6-17(27)24-19(16)28;1-2/h2,4-6,9,18-21,23-24,33,50H,3,7-8,10-17H2,1H3,(H,46,49)(H,47,57)(H,51,56)(H,52,55,58);2,5-9,11H,3-4H2,1H3,(H,25,27)(H,28,29)(H,30,31);1,3-4,13,16,23H,2,5-12,22H2,(H,24,27,28);1H3/i;;;1D
• InChIKey: IKZZXSKACFCPRP-PBJKEDEQSA-N
• XLogP: 9.19
• TPSA: 423.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1704.75
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane?

The IUPAC name of 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane (CID 158730315) is 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane.

What is the SMILES notation for 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane?

The canonical SMILES for 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane is CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCN4CCC(Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)nc3)cc12.NCCCN1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.[2H]CF.

What is the InChIKey of 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane?

The InChIKey is IKZZXSKACFCPRP-PBJKEDEQSA-N. The full InChI is InChI=1S/C42H42F3N9O6.C21H17F3N4O3.C21H27N5O4.CH3F/c1-46-36-27-18-26(29(42(43,44)45)19-32(27)49-21-28(36)37(56)51-23-7-8-23)22-6-9-31(48-20-22)38(57)47-14-3-15-53-16-12-24(13-17-53)50-30-5-2-4-25-35(30)41(60)54(40(25)59)33-10-11-34(55)52-39(33)58;1-25-18-13-6-12(10-2-5-16(20(30)31)26-8-10)15(21(22,23)24)7-17(13)27-9-14(18)19(29)28-11-3-4-11;22-9-2-10-25-11-7-13(8-12-25)23-15-4-1-3-14-18(15)21(30)26(20(14)29)16-5-6-17(27)24-19(16)28;1-2/h2,4-6,9,18-21,23-24,33,50H,3,7-8,10-17H2,1H3,(H,46,49)(H,47,57)(H,51,56)(H,52,55,58);2,5-9,11H,3-4H2,1H3,(H,25,27)(H,28,29)(H,30,31);1,3-4,13,16,23H,2,5-12,22H2,(H,24,27,28);1H3/i;;;1D.

What are the key properties of 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane?

4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane has a molecular weight of 1704.75 g/mol, XLogP of 9.19, 23 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane is sourced from PubChem (CID 158730315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).