2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one

C27H29FN6O2 — CID 15949181

IUPAC2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C(=O)N1CCCCC1
InChIInChI=1S/C27H29FN6O2/c1-3-33-17-20(16-22(33)24(35)34-13-5-4-6-14-34)27(25(36)32(2)26(29)31-27)19-10-7-9-18(15-19)21-11-8-12-30-23(21)28/h7-12,15-17H,3-6,13-14H2,1-2H3,(H2,29,31)
InChIKeyJFZNOZCBIJVWOI-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.37
Rot. Bonds5

About 2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one

2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (PubChem CID 15949181) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
PubChem CID15949181
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C(=O)N1CCCCC1
InChIInChI=1S/C27H29FN6O2/c1-3-33-17-20(16-22(33)24(35)34-13-5-4-6-14-34)27(25(36)32(2)26(29)31-27)19-10-7-9-18(15-19)21-11-8-12-30-23(21)28/h7-12,15-17H,3-6,13-14H2,1-2H3,(H2,29,31)
InChIKeyJFZNOZCBIJVWOI-UHFFFAOYSA-N
XLogP3.37
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
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 2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (CID 15949181) is 2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C(=O)N1CCCCC1.
What is the InChIKey of 2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is JFZNOZCBIJVWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-3-33-17-20(16-22(33)24(35)34-13-5-4-6-14-34)27(25(36)32(2)26(29)31-27)19-10-7-9-18(15-19)21-11-8-12-30-23(21)28/h7-12,15-17H,3-6,13-14H2,1-2H3,(H2,29,31).
What are the key properties of 2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 488.57 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[1-ethyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 15949181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).