5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one

C30H37F3N6O3 — CID 130425632

IUPAC5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one
SMILESCCN1CCN(c2cc(C(O)Nc3cnc(C)c(-c4cc(N5CCOCC5)c(=O)n(C)c4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H37F3N6O3/c1-4-37-5-7-38(8-6-37)25-14-21(13-23(16-25)30(31,32)33)28(40)35-24-17-26(20(2)34-18-24)22-15-27(29(41)36(3)19-22)39-9-11-42-12-10-39/h13-19,28,35,40H,4-12H2,1-3H3
InChIKeyFMNNNBHLEKRQPR-UHFFFAOYSA-N
MW586.66 g/mol
LogP3.86
Rot. Bonds7

About 5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one

5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one (PubChem CID 130425632) has the molecular formula C30H37F3N6O3 and a molecular weight of 586.66 g/mol. Its IUPAC name is 5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one
PubChem CID130425632
Molecular FormulaC30H37F3N6O3
Molecular Weight586.66 g/mol
Exact Mass586.29
IUPAC Name5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one
SMILESCCN1CCN(c2cc(C(O)Nc3cnc(C)c(-c4cc(N5CCOCC5)c(=O)n(C)c4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H37F3N6O3/c1-4-37-5-7-38(8-6-37)25-14-21(13-23(16-25)30(31,32)33)28(40)35-24-17-26(20(2)34-18-24)22-15-27(29(41)36(3)19-22)39-9-11-42-12-10-39/h13-19,28,35,40H,4-12H2,1-3H3
InChIKeyFMNNNBHLEKRQPR-UHFFFAOYSA-N
XLogP3.86
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one?
The IUPAC name of 5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one (CID 130425632) is 5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one.
What is the SMILES notation for 5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one?
The canonical SMILES for 5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one is CCN1CCN(c2cc(C(O)Nc3cnc(C)c(-c4cc(N5CCOCC5)c(=O)n(C)c4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one?
The InChIKey is FMNNNBHLEKRQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O3/c1-4-37-5-7-38(8-6-37)25-14-21(13-23(16-25)30(31,32)33)28(40)35-24-17-26(20(2)34-18-24)22-15-27(29(41)36(3)19-22)39-9-11-42-12-10-39/h13-19,28,35,40H,4-12H2,1-3H3.
What are the key properties of 5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one?
5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one has a molecular weight of 586.66 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]-2-methyl-3-pyridinyl]-1-methyl-3-morpholin-4-ylpyridin-2-one is sourced from PubChem (CID 130425632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).