[(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone

C31H39F3N6O4 — CID 156736240

IUPAC[(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3OCCN(C)C)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C31H39F3N6O4/c1-6-21-20-39(30(41)23-11-14-26(42-7-2)37-27(23)31(32,33)34)16-17-40(21)25-13-12-24(36-29(25)44-19-18-38(4)5)22-10-9-15-35-28(22)43-8-3/h9-15,21H,6-8,16-20H2,1-5H3/t21-/m1/s1
InChIKeyPSLVNLKASIPDPL-OAQYLSRUSA-N
MW616.69 g/mol
LogP5.04
Rot. Bonds12

About [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone

[(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 156736240) has the molecular formula C31H39F3N6O4 and a molecular weight of 616.69 g/mol. Its IUPAC name is [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID156736240
Molecular FormulaC31H39F3N6O4
Molecular Weight616.69 g/mol
Exact Mass616.30
IUPAC Name[(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3OCCN(C)C)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C31H39F3N6O4/c1-6-21-20-39(30(41)23-11-14-26(42-7-2)37-27(23)31(32,33)34)16-17-40(21)25-13-12-24(36-29(25)44-19-18-38(4)5)22-10-9-15-35-28(22)43-8-3/h9-15,21H,6-8,16-20H2,1-5H3/t21-/m1/s1
InChIKeyPSLVNLKASIPDPL-OAQYLSRUSA-N
XLogP5.04
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone (CID 156736240) is [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone is CCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3OCCN(C)C)[C@H](CC)C2)c(C(F)(F)F)n1.
What is the InChIKey of [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is PSLVNLKASIPDPL-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H39F3N6O4/c1-6-21-20-39(30(41)23-11-14-26(42-7-2)37-27(23)31(32,33)34)16-17-40(21)25-13-12-24(36-29(25)44-19-18-38(4)5)22-10-9-15-35-28(22)43-8-3/h9-15,21H,6-8,16-20H2,1-5H3/t21-/m1/s1.
What are the key properties of [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone?
[(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 616.69 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[2-[2-(dimethylamino)ethoxy]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 156736240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).