N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide

C32H40F3N7O4 — CID 146361183

IUPACN-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3C(=O)NCCN(C)C)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C32H40F3N7O4/c1-6-21-20-41(31(44)23-11-14-26(45-7-2)39-28(23)32(33,34)35)18-19-42(21)25-13-12-24(22-10-9-15-37-30(22)46-8-3)38-27(25)29(43)36-16-17-40(4)5/h9-15,21H,6-8,16-20H2,1-5H3,(H,36,43)/t21-/m1/s1
InChIKeyKJVWSTLAERUFRB-OAQYLSRUSA-N
MW643.71 g/mol
LogP4.39
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide

N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide (PubChem CID 146361183) has the molecular formula C32H40F3N7O4 and a molecular weight of 643.71 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide
PubChem CID146361183
Molecular FormulaC32H40F3N7O4
Molecular Weight643.71 g/mol
Exact Mass643.31
IUPAC NameN-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3C(=O)NCCN(C)C)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C32H40F3N7O4/c1-6-21-20-41(31(44)23-11-14-26(45-7-2)39-28(23)32(33,34)35)18-19-42(21)25-13-12-24(22-10-9-15-37-30(22)46-8-3)38-27(25)29(43)36-16-17-40(4)5/h9-15,21H,6-8,16-20H2,1-5H3,(H,36,43)/t21-/m1/s1
InChIKeyKJVWSTLAERUFRB-OAQYLSRUSA-N
XLogP4.39
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.71
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide (CID 146361183) is N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide is CCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3C(=O)NCCN(C)C)[C@H](CC)C2)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is KJVWSTLAERUFRB-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H40F3N7O4/c1-6-21-20-41(31(44)23-11-14-26(45-7-2)39-28(23)32(33,34)35)18-19-42(21)25-13-12-24(22-10-9-15-37-30(22)46-8-3)38-27(25)29(43)36-16-17-40(4)5/h9-15,21H,6-8,16-20H2,1-5H3,(H,36,43)/t21-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide?
N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 643.71 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).