3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide

C31H36F4N6O4 — CID 146361724

IUPAC3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)nc3OC)C[C@H]2CC)c(C(=O)NCCNC)c1F
InChIInChI=1S/C31H36F4N6O4/c1-5-19-18-40(30(43)22-10-12-24(31(33,34)35)39-29(22)44-4)16-17-41(19)23-11-9-20(21-8-7-13-38-28(21)45-6-2)26(32)25(23)27(42)37-15-14-36-3/h7-13,19,36H,5-6,14-18H2,1-4H3,(H,37,42)/t19-/m1/s1
InChIKeyZVYPKYLRRGRHNY-LJQANCHMSA-N
MW632.66 g/mol
LogP4.40
Rot. Bonds11

About 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide

3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide (PubChem CID 146361724) has the molecular formula C31H36F4N6O4 and a molecular weight of 632.66 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
PubChem CID146361724
Molecular FormulaC31H36F4N6O4
Molecular Weight632.66 g/mol
Exact Mass632.27
IUPAC Name3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)nc3OC)C[C@H]2CC)c(C(=O)NCCNC)c1F
InChIInChI=1S/C31H36F4N6O4/c1-5-19-18-40(30(43)22-10-12-24(31(33,34)35)39-29(22)44-4)16-17-41(19)23-11-9-20(21-8-7-13-38-28(21)45-6-2)26(32)25(23)27(42)37-15-14-36-3/h7-13,19,36H,5-6,14-18H2,1-4H3,(H,37,42)/t19-/m1/s1
InChIKeyZVYPKYLRRGRHNY-LJQANCHMSA-N
XLogP4.40
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.66
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide (CID 146361724) is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)nc3OC)C[C@H]2CC)c(C(=O)NCCNC)c1F.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
The InChIKey is ZVYPKYLRRGRHNY-LJQANCHMSA-N. The full InChI is InChI=1S/C31H36F4N6O4/c1-5-19-18-40(30(43)22-10-12-24(31(33,34)35)39-29(22)44-4)16-17-41(19)23-11-9-20(21-8-7-13-38-28(21)45-6-2)26(32)25(23)27(42)37-15-14-36-3/h7-13,19,36H,5-6,14-18H2,1-4H3,(H,37,42)/t19-/m1/s1.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 632.66 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 146361724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).