2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H40F3N9O2 — CID 169179757

IUPAC2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILES[H]/N=N/CCNc1cc(CCOCCCc2nncn2C)cc(N2Cc3c(cc(CN4CCC[C@@H](C)C4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C31H40F3N9O2/c1-21-5-3-10-42(17-21)18-23-13-24-25(26(14-23)31(32,33)34)19-43(30(24)44)29-16-22(15-27(39-29)36-8-9-37-35)7-12-45-11-4-6-28-40-38-20-41(28)2/h13-16,20-21,35H,3-12,17-19H2,1-2H3,(H,36,39)/b37-35+/t21-/m1/s1
InChIKeyWQINNPNDEVYMKM-XFAGSDQVSA-N
MW627.72 g/mol
LogP5.26
Rot. Bonds14

About 2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 169179757) has the molecular formula C31H40F3N9O2 and a molecular weight of 627.72 g/mol. Its IUPAC name is 2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID169179757
Molecular FormulaC31H40F3N9O2
Molecular Weight627.72 g/mol
Exact Mass627.33
IUPAC Name2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILES[H]/N=N/CCNc1cc(CCOCCCc2nncn2C)cc(N2Cc3c(cc(CN4CCC[C@@H](C)C4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C31H40F3N9O2/c1-21-5-3-10-42(17-21)18-23-13-24-25(26(14-23)31(32,33)34)19-43(30(24)44)29-16-22(15-27(39-29)36-8-9-37-35)7-12-45-11-4-6-28-40-38-20-41(28)2/h13-16,20-21,35H,3-12,17-19H2,1-2H3,(H,36,39)/b37-35+/t21-/m1/s1
InChIKeyWQINNPNDEVYMKM-XFAGSDQVSA-N
XLogP5.26
TPSA124.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 169179757) is 2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is [H]/N=N/CCNc1cc(CCOCCCc2nncn2C)cc(N2Cc3c(cc(CN4CCC[C@@H](C)C4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is WQINNPNDEVYMKM-XFAGSDQVSA-N. The full InChI is InChI=1S/C31H40F3N9O2/c1-21-5-3-10-42(17-21)18-23-13-24-25(26(14-23)31(32,33)34)19-43(30(24)44)29-16-22(15-27(39-29)36-8-9-37-35)7-12-45-11-4-6-28-40-38-20-41(28)2/h13-16,20-21,35H,3-12,17-19H2,1-2H3,(H,36,39)/b37-35+/t21-/m1/s1.
What are the key properties of 2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 627.72 g/mol, XLogP of 5.26, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-diazenylethylamino)-4-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propoxy]ethyl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 169179757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).