methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate

C21H21F3N6O4 — CID 68533964

IUPACmethyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)C(N)=O)CCC1
InChIInChI=1S/C21H21F3N6O4/c1-34-18(33)20(5-2-6-20)15(16(25)32)29-17-12(21(22,23)24)9-26-19(30-17)27-11-3-4-13-10(7-11)8-14(31)28-13/h3-4,7,9,15H,2,5-6,8H2,1H3,(H2,25,32)(H,28,31)(H2,26,27,29,30)
InChIKeyFXQIGFZERPBSGJ-UHFFFAOYSA-N
MW478.43 g/mol
LogP2.34
Rot. Bonds7

About methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate

methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate (PubChem CID 68533964) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate
PubChem CID68533964
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Namemethyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)C(N)=O)CCC1
InChIInChI=1S/C21H21F3N6O4/c1-34-18(33)20(5-2-6-20)15(16(25)32)29-17-12(21(22,23)24)9-26-19(30-17)27-11-3-4-13-10(7-11)8-14(31)28-13/h3-4,7,9,15H,2,5-6,8H2,1H3,(H2,25,32)(H,28,31)(H2,26,27,29,30)
InChIKeyFXQIGFZERPBSGJ-UHFFFAOYSA-N
XLogP2.34
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate (CID 68533964) is methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate is COC(=O)C1(C(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)C(N)=O)CCC1.
What is the InChIKey of methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate?
The InChIKey is FXQIGFZERPBSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4/c1-34-18(33)20(5-2-6-20)15(16(25)32)29-17-12(21(22,23)24)9-26-19(30-17)27-11-3-4-13-10(7-11)8-14(31)28-13/h3-4,7,9,15H,2,5-6,8H2,1H3,(H2,25,32)(H,28,31)(H2,26,27,29,30).
What are the key properties of methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate?
methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate has a molecular weight of 478.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-amino-2-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 68533964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).