2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C29H34F3N7O2 — CID 155200503

IUPAC2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCCCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C29H34F3N7O2/c1-3-33-24-11-20(28(16-41-17-28)13-26-36-34-18-37(26)2)12-25(35-24)39-15-22-21(27(39)40)9-19(10-23(22)29(30,31)32)14-38-7-5-4-6-8-38/h9-12,18H,3-8,13-17H2,1-2H3,(H,33,35)
InChIKeyPVEICNKYCLCHOO-UHFFFAOYSA-N
MW569.63 g/mol
LogP4.32
Rot. Bonds8

About 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155200503) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155200503
Molecular FormulaC29H34F3N7O2
Molecular Weight569.63 g/mol
Exact Mass569.27
IUPAC Name2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCCCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C29H34F3N7O2/c1-3-33-24-11-20(28(16-41-17-28)13-26-36-34-18-37(26)2)12-25(35-24)39-15-22-21(27(39)40)9-19(10-23(22)29(30,31)32)14-38-7-5-4-6-8-38/h9-12,18H,3-8,13-17H2,1-2H3,(H,33,35)
InChIKeyPVEICNKYCLCHOO-UHFFFAOYSA-N
XLogP4.32
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155200503) is 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCCCC4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is PVEICNKYCLCHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-3-33-24-11-20(28(16-41-17-28)13-26-36-34-18-37(26)2)12-25(35-24)39-15-22-21(27(39)40)9-19(10-23(22)29(30,31)32)14-38-7-5-4-6-8-38/h9-12,18H,3-8,13-17H2,1-2H3,(H,33,35).
What are the key properties of 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 569.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155200503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).