2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one — IUPAC name, SMILES, InChIKey & properties

Name: 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410761) has the molecular formula C56H52F7N14O3+ and a molecular weight of 1102.11 g/mol. Its IUPAC name is 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name	2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID	165410761
Molecular Formula	C56H52F7N14O3+
Molecular Weight	1102.11 g/mol
Exact Mass	1101.42
IUPAC Name	2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILES	CCNc1cc(-c2c(-c3n(Cn4cnnc4-c4ccccc4-c4cccc(N5Cc6c(cc(CN7CC[C@@H](F)C7)cc6C(F)(F)F)C5=O)c4)nc[n+]3C)cnn2C)cc(N2Cc3c(cc(OC4CN(C)C4)cc3C(F)(F)F)C2=O)n1
InChI	InChI=1S/C56H52F7N14O3/c1-5-64-48-18-34(19-49(68-48)76-28-45-42(54(76)79)20-37(21-47(45)56(61,62)63)80-38-25-70(2)26-38)50-43(22-66-72(50)4)52-71(3)30-67-77(52)31-74-29-65-69-51(74)40-12-7-6-11-39(40)33-9-8-10-36(17-33)75-27-44-41(53(75)78)15-32(16-46(44)55(58,59)60)23-73-14-13-35(57)24-73/h6-12,15-22,29-30,35,38H,5,13-14,23-28,31H2,1-4H3,(H,64,68)/q+1/t35-/m1/s1
InChIKey	WQCADUIEWLJHEV-PGUFJCEWSA-N
XLogP	8.63
TPSA	151.48 Å²
H-Bond Donors	1
H-Bond Acceptors	14
Rotatable Bonds	14
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.11
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410761) is 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(-c2c(-c3n(Cn4cnnc4-c4ccccc4-c4cccc(N5Cc6c(cc(CN7CC[C@@H](F)C7)cc6C(F)(F)F)C5=O)c4)nc[n+]3C)cnn2C)cc(N2Cc3c(cc(OC4CN(C)C4)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is WQCADUIEWLJHEV-PGUFJCEWSA-N. The full InChI is InChI=1S/C56H52F7N14O3/c1-5-64-48-18-34(19-49(68-48)76-28-45-42(54(76)79)20-37(21-47(45)56(61,62)63)80-38-25-70(2)26-38)50-43(22-66-72(50)4)52-71(3)30-67-77(52)31-74-29-65-69-51(74)40-12-7-6-11-39(40)33-9-8-10-36(17-33)75-27-44-41(53(75)78)15-32(16-46(44)55(58,59)60)23-73-14-13-35(57)24-73/h6-12,15-22,29-30,35,38H,5,13-14,23-28,31H2,1-4H3,(H,64,68)/q+1/t35-/m1/s1.

What are the key properties of 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

Where does this data come from?

All data for 2-[3-[2-[4-[[5-[5-[2-(ethylamino)-6-[5-(1-methylazetidin-3-yl)oxy-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-4-ium-1-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).