4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide

C25H27FN6O2 — CID 15949085

IUPAC4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide
SMILESCCCNC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC
InChIInChI=1S/C25H27FN6O2/c1-4-11-29-22(33)20-14-18(15-32(20)5-2)25(23(34)31(3)24(27)30-25)17-9-6-8-16(13-17)19-10-7-12-28-21(19)26/h6-10,12-15H,4-5,11H2,1-3H3,(H2,27,30)(H,29,33)
InChIKeyKHHAVXZUYCPILF-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.88
Rot. Bonds7

About 4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide

4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide (PubChem CID 15949085) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide
PubChem CID15949085
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide
SMILESCCCNC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC
InChIInChI=1S/C25H27FN6O2/c1-4-11-29-22(33)20-14-18(15-32(20)5-2)25(23(34)31(3)24(27)30-25)17-9-6-8-16(13-17)19-10-7-12-28-21(19)26/h6-10,12-15H,4-5,11H2,1-3H3,(H2,27,30)(H,29,33)
InChIKeyKHHAVXZUYCPILF-UHFFFAOYSA-N
XLogP2.88
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide?
The IUPAC name of 4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide (CID 15949085) is 4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide is CCCNC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.
What is the InChIKey of 4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide?
The InChIKey is KHHAVXZUYCPILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-4-11-29-22(33)20-14-18(15-32(20)5-2)25(23(34)31(3)24(27)30-25)17-9-6-8-16(13-17)19-10-7-12-28-21(19)26/h6-10,12-15H,4-5,11H2,1-3H3,(H2,27,30)(H,29,33).
What are the key properties of 4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide?
4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-ethyl-N-propylpyrrole-2-carboxamide is sourced from PubChem (CID 15949085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).