methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

C23H21F2N5O3 — CID 15949281

IUPACmethyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4ccc(F)nc4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C23H21F2N5O3/c1-29-21(32)23(28-22(29)26,17-11-18(20(31)33-2)30(13-17)9-8-24)16-5-3-4-14(10-16)15-6-7-19(25)27-12-15/h3-7,10-13H,8-9H2,1-2H3,(H2,26,28)
InChIKeyWDANGFNCDJPEML-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.48
Rot. Bonds6

About methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 15949281) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID15949281
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Namemethyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4ccc(F)nc4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C23H21F2N5O3/c1-29-21(32)23(28-22(29)26,17-11-18(20(31)33-2)30(13-17)9-8-24)16-5-3-4-14(10-16)15-6-7-19(25)27-12-15/h3-7,10-13H,8-9H2,1-2H3,(H2,26,28)
InChIKeyWDANGFNCDJPEML-UHFFFAOYSA-N
XLogP2.48
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 15949281) is methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C2(c3cccc(-c4ccc(F)nc4)c3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is WDANGFNCDJPEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-29-21(32)23(28-22(29)26,17-11-18(20(31)33-2)30(13-17)9-8-24)16-5-3-4-14(10-16)15-6-7-19(25)27-12-15/h3-7,10-13H,8-9H2,1-2H3,(H2,26,28).
What are the key properties of methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 453.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 15949281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).