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

C24H23F2N5O2 — CID 15948981

IUPAC(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCCC(=O)c1cc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC
InChIInChI=1S/C24H23F2N5O2/c1-4-20(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/h6-13H,4-5H2,1-3H3,(H2,27,29)/t24-/m1/s1
InChIKeyROWHSFZZYJTUMP-XMMPIXPASA-N
MW451.48 g/mol
LogP3.47
Rot. Bonds6

About (5R)-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 (PubChem CID 15948981) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is (5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
PubChem CID15948981
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name(5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCCC(=O)c1cc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC
InChIInChI=1S/C24H23F2N5O2/c1-4-20(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/h6-13H,4-5H2,1-3H3,(H2,27,29)/t24-/m1/s1
InChIKeyROWHSFZZYJTUMP-XMMPIXPASA-N
XLogP3.47
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.47
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 (5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (CID 15948981) is (5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is CCC(=O)c1cc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC.
What is the InChIKey of (5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is ROWHSFZZYJTUMP-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-4-20(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/h6-13H,4-5H2,1-3H3,(H2,27,29)/t24-/m1/s1.
What are the key properties of (5R)-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 has a molecular weight of 451.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 15948981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).