2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane

C72H71F6N15O6S — CID 157086675

IUPAC2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane
SMILESCCC(=O)c1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.CCC(=O)c1cc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.CCC(=O)c1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.S
InChIInChI=1S/3C24H23F2N5O2.H2S/c3*1-4-20(32)19-12-15(13-31(19)5-2)24(22(33)30(3)23(27)29-24)14-8-9-18(25)17(11-14)16-7-6-10-28-21(16)26;/h3*6-13H,4-5H2,1-3H3,(H2,27,29);1H2/t2*24-;;/m10../s1
InChIKeyAEEADQCFYPPWIH-YYISUBIMSA-N
MW1388.51 g/mol
LogP10.53
Rot. Bonds18

About 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane

2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane (PubChem CID 157086675) has the molecular formula C72H71F6N15O6S and a molecular weight of 1388.51 g/mol. Its IUPAC name is 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane.

Molecular Properties

Compound Name2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane
PubChem CID157086675
Molecular FormulaC72H71F6N15O6S
Molecular Weight1388.51 g/mol
Exact Mass1387.53
IUPAC Name2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane
SMILESCCC(=O)c1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.CCC(=O)c1cc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.CCC(=O)c1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.S
InChIInChI=1S/3C24H23F2N5O2.H2S/c3*1-4-20(32)19-12-15(13-31(19)5-2)24(22(33)30(3)23(27)29-24)14-8-9-18(25)17(11-14)16-7-6-10-28-21(16)26;/h3*6-13H,4-5H2,1-3H3,(H2,27,29);1H2/t2*24-;;/m10../s1
InChIKeyAEEADQCFYPPWIH-YYISUBIMSA-N
XLogP10.53
TPSA280.74 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.51
LogP ≤ 510.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane?
The IUPAC name of 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane (CID 157086675) is 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane.
What is the SMILES notation for 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane?
The canonical SMILES for 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane is CCC(=O)c1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.CCC(=O)c1cc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.CCC(=O)c1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.S.
What is the InChIKey of 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane?
The InChIKey is AEEADQCFYPPWIH-YYISUBIMSA-N. The full InChI is InChI=1S/3C24H23F2N5O2.H2S/c3*1-4-20(32)19-12-15(13-31(19)5-2)24(22(33)30(3)23(27)29-24)14-8-9-18(25)17(11-14)16-7-6-10-28-21(16)26;/h3*6-13H,4-5H2,1-3H3,(H2,27,29);1H2/t2*24-;;/m10../s1.
What are the key properties of 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane?
2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane has a molecular weight of 1388.51 g/mol, XLogP of 10.53, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5S)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;sulfane is sourced from PubChem (CID 157086675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).