3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one

C30H26F3N5O2 — CID 137204215

IUPAC3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one
SMILESCC[C@@H](c1cc(F)cc(F)c1)n1c(-c2ccn(CC)n2)nc(O)c(Cc2ccc(-c3ccc(F)nc3)cc2)c1=O
InChIInChI=1S/C30H26F3N5O2/c1-3-26(21-14-22(31)16-23(32)15-21)38-28(25-11-12-37(4-2)36-25)35-29(39)24(30(38)40)13-18-5-7-19(8-6-18)20-9-10-27(33)34-17-20/h5-12,14-17,26,39H,3-4,13H2,1-2H3/t26-/m0/s1
InChIKeyMOYWKCJFHLYTFL-SANMLTNESA-N
MW545.57 g/mol
LogP5.90
Rot. Bonds8

About 3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one

3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one (PubChem CID 137204215) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one
PubChem CID137204215
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Name3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one
SMILESCC[C@@H](c1cc(F)cc(F)c1)n1c(-c2ccn(CC)n2)nc(O)c(Cc2ccc(-c3ccc(F)nc3)cc2)c1=O
InChIInChI=1S/C30H26F3N5O2/c1-3-26(21-14-22(31)16-23(32)15-21)38-28(25-11-12-37(4-2)36-25)35-29(39)24(30(38)40)13-18-5-7-19(8-6-18)20-9-10-27(33)34-17-20/h5-12,14-17,26,39H,3-4,13H2,1-2H3/t26-/m0/s1
InChIKeyMOYWKCJFHLYTFL-SANMLTNESA-N
XLogP5.90
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.90
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 3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one?
The IUPAC name of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one (CID 137204215) is 3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one?
The canonical SMILES for 3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one is CC[C@@H](c1cc(F)cc(F)c1)n1c(-c2ccn(CC)n2)nc(O)c(Cc2ccc(-c3ccc(F)nc3)cc2)c1=O.
What is the InChIKey of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one?
The InChIKey is MOYWKCJFHLYTFL-SANMLTNESA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-3-26(21-14-22(31)16-23(32)15-21)38-28(25-11-12-37(4-2)36-25)35-29(39)24(30(38)40)13-18-5-7-19(8-6-18)20-9-10-27(33)34-17-20/h5-12,14-17,26,39H,3-4,13H2,1-2H3/t26-/m0/s1.
What are the key properties of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one?
3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one has a molecular weight of 545.57 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137204215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).