6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one

C26H21BrClF3N2O3 — CID 140963824

About 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one

6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one (PubChem CID 140963824) has the molecular formula C26H21BrClF3N2O3 and a molecular weight of 585.84 g/mol. Its IUPAC name is 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one
• PubChem CID: 140963824
• Molecular Formula: C26H21BrClF3N2O3
• Molecular Weight: 585.84 g/mol
• Exact Mass: 584.06
• IUPAC Name: 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one
• SMILES: [2H]C([2H])(O)C1(C([2H])([2H])OC2(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C26H21BrClF3N2O3/c27-18-5-8-22-21(11-18)23(35)33(13-20-7-6-19(28)12-32-20)25(22,36-15-24(14-34)9-10-24)16-1-3-17(4-2-16)26(29,30)31/h1-8,11-12,34H,9-10,13-15H2/i14D2,15D2
• InChIKey: ULTOXCNQQOMTCX-QZPARXMSSA-N
• XLogP: 6.16
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.84
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one?

The IUPAC name of 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one (CID 140963824) is 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one.

What is the SMILES notation for 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one?

The canonical SMILES for 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one is [2H]C([2H])(O)C1(C([2H])([2H])OC2(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1.

What is the InChIKey of 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one?

The InChIKey is ULTOXCNQQOMTCX-QZPARXMSSA-N. The full InChI is InChI=1S/C26H21BrClF3N2O3/c27-18-5-8-22-21(11-18)23(35)33(13-20-7-6-19(28)12-32-20)25(22,36-15-24(14-34)9-10-24)16-1-3-17(4-2-16)26(29,30)31/h1-8,11-12,34H,9-10,13-15H2/i14D2,15D2.

What are the key properties of 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one?

6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one has a molecular weight of 585.84 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one is sourced from PubChem (CID 140963824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).