[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid

C25H33F3N6O8 — CID 175673821

IUPAC[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)N(C)c1ncccc1COC(=O)CNC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N6O6.C2HF3O2/c1-16(28(4)21-17(8-6-10-26-21)14-33-19(30)12-24-2)35-23(32)29(5)22-18(9-7-11-27-22)15-34-20(31)13-25-3;3-2(4,5)1(6)7/h6-11,16,24-25H,12-15H2,1-5H3;(H,6,7)
InChIKeyKEGSMLMMOSGLHB-UHFFFAOYSA-N
MW602.57 g/mol
LogP1.69
Rot. Bonds12

About [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid

[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid (PubChem CID 175673821) has the molecular formula C25H33F3N6O8 and a molecular weight of 602.57 g/mol. Its IUPAC name is [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid
PubChem CID175673821
Molecular FormulaC25H33F3N6O8
Molecular Weight602.57 g/mol
Exact Mass602.23
IUPAC Name[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)N(C)c1ncccc1COC(=O)CNC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N6O6.C2HF3O2/c1-16(28(4)21-17(8-6-10-26-21)14-33-19(30)12-24-2)35-23(32)29(5)22-18(9-7-11-27-22)15-34-20(31)13-25-3;3-2(4,5)1(6)7/h6-11,16,24-25H,12-15H2,1-5H3;(H,6,7)
InChIKeyKEGSMLMMOSGLHB-UHFFFAOYSA-N
XLogP1.69
TPSA172.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-morpholino-6-(3-pyridyl)-4-(trifluoromethyl)-4H-1,3,5-oxadiazine-4-carboxylate
CID 575111
N-((1,1-Dimethylethoxy)carbonyl)-N-methylglycine (2-(methylamino)-3-pyridinyl)methyl ester
CID 118704864
1',2'-Dihydrospiro(azetidine-3,4'-pyrido(2,3-d)(1,3)oxazine)-2'-one; trifluoroacetic acid
CID 165946296
(2-(((1-Chloroethoxy)carbonyl)(methyl)amino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)(methyl)amino)acetate
CID 11281469
(2S)-3-[5-methyl-2-oxo-4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 9809476
tert-Butyl {[(4-hydroxy-2-oxo-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,2-dihydro-1,8-naphthyridin-3-yl)carbonyl]amino}acetate
CID 59226100
[2-[[1-[(2S)-2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-5-methyl-2-oxopyrimidin-4-yl]amino]cyclohexyl]-pyridin-2-ylazanium;2,2,2-trifluoroacetate
CID 69599400
[1-[1-[(2S)-2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-5-methyl-2-oxopyrimidin-4-yl]piperidin-4-yl]-pyridin-2-ylazanium;2,2,2-trifluoroacetate
CID 69599435
(2S)-3-[2-oxo-5-propyl-4-[4-[(pyridin-1-ium-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetate
CID 69599477
(2S)-3-[5-methyl-2-oxo-4-[4-[(pyridin-1-ium-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetate
CID 69599495
Benzyl [3-oxo-4-(5-trifluoromethylpyridine-2-yl)piperazin-1-yl]acetate
CID 86762018
(2,2,2-trifluoroacetyl) (2S)-3-[5-methyl-2-oxo-4-[[2-(pyridin-2-ylamino)cyclohexyl]amino]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 87907096

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid (CID 175673821) is [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)N(C)c1ncccc1COC(=O)CNC.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is KEGSMLMMOSGLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O6.C2HF3O2/c1-16(28(4)21-17(8-6-10-26-21)14-33-19(30)12-24-2)35-23(32)29(5)22-18(9-7-11-27-22)15-34-20(31)13-25-3;3-2(4,5)1(6)7/h6-11,16,24-25H,12-15H2,1-5H3;(H,6,7).
What are the key properties of [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid?
[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 602.57 g/mol, XLogP of 1.69, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175673821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).