methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C37H35F5N8O6 — CID 169490192

IUPACmethyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc(Nc3cc(Oc4ccc(NC(=O)C5CN(C(C)C)C(=O)N(c6ccc(F)cc6)C5=O)cc4F)ccn3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C37H35F5N8O6/c1-21(2)49-20-26(34(52)50(35(49)53)24-7-4-22(38)5-8-24)33(51)44-23-6-10-29(28(39)18-23)56-25-12-13-43-31(19-25)45-30-11-9-27(37(40,41)42)32(46-30)47-14-16-48(17-15-47)36(54)55-3/h4-13,18-19,21,26H,14-17,20H2,1-3H3,(H,44,51)(H,43,45,46)
InChIKeyLEBQQICQHLJOIH-UHFFFAOYSA-N
MW782.73 g/mol
LogP6.63
Rot. Bonds9

About methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 169490192) has the molecular formula C37H35F5N8O6 and a molecular weight of 782.73 g/mol. Its IUPAC name is methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID169490192
Molecular FormulaC37H35F5N8O6
Molecular Weight782.73 g/mol
Exact Mass782.26
IUPAC Namemethyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc(Nc3cc(Oc4ccc(NC(=O)C5CN(C(C)C)C(=O)N(c6ccc(F)cc6)C5=O)cc4F)ccn3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C37H35F5N8O6/c1-21(2)49-20-26(34(52)50(35(49)53)24-7-4-22(38)5-8-24)33(51)44-23-6-10-29(28(39)18-23)56-25-12-13-43-31(19-25)45-30-11-9-27(37(40,41)42)32(46-30)47-14-16-48(17-15-47)36(54)55-3/h4-13,18-19,21,26H,14-17,20H2,1-3H3,(H,44,51)(H,43,45,46)
InChIKeyLEBQQICQHLJOIH-UHFFFAOYSA-N
XLogP6.63
TPSA149.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.73
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 169490192) is methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2nc(Nc3cc(Oc4ccc(NC(=O)C5CN(C(C)C)C(=O)N(c6ccc(F)cc6)C5=O)cc4F)ccn3)ccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LEBQQICQHLJOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F5N8O6/c1-21(2)49-20-26(34(52)50(35(49)53)24-7-4-22(38)5-8-24)33(51)44-23-6-10-29(28(39)18-23)56-25-12-13-43-31(19-25)45-30-11-9-27(37(40,41)42)32(46-30)47-14-16-48(17-15-47)36(54)55-3/h4-13,18-19,21,26H,14-17,20H2,1-3H3,(H,44,51)(H,43,45,46).
What are the key properties of methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 782.73 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carbonyl]amino]phenoxy]-2-pyridinyl]amino]-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 169490192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).