methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate

C21H24F2N4O4 — CID 71272731

IUPACmethyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1
InChIInChI=1S/C21H24F2N4O4/c1-21(2,3)31-20(29)26-17-11-27(19-24-8-12(9-25-19)18(28)30-4)10-15(17)14-7-13(22)5-6-16(14)23/h5-9,15,17H,10-11H2,1-4H3,(H,26,29)
InChIKeyZHZSEAFCKQILAH-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.04
Rot. Bonds4

About methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate

methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 71272731) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
PubChem CID71272731
Molecular FormulaC21H24F2N4O4
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Namemethyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1
InChIInChI=1S/C21H24F2N4O4/c1-21(2,3)31-20(29)26-17-11-27(19-24-8-12(9-25-19)18(28)30-4)10-15(17)14-7-13(22)5-6-16(14)23/h5-9,15,17H,10-11H2,1-4H3,(H,26,29)
InChIKeyZHZSEAFCKQILAH-UHFFFAOYSA-N
XLogP3.04
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate (CID 71272731) is methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1.
What is the InChIKey of methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is ZHZSEAFCKQILAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c1-21(2,3)31-20(29)26-17-11-27(19-24-8-12(9-25-19)18(28)30-4)10-15(17)14-7-13(22)5-6-16(14)23/h5-9,15,17H,10-11H2,1-4H3,(H,26,29).
What are the key properties of methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate?
methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 434.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 71272731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).