4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one

C26H27FN6O2 — CID 143808103

IUPAC4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one
SMILESC=C/C=C\c1c(C)[nH]c(=O)n1C1CCN(c2cc(C(=O)N3CCc4cc(F)ccc43)ncn2)CC1
InChIInChI=1S/C26H27FN6O2/c1-3-4-5-22-17(2)30-26(35)33(22)20-9-11-31(12-10-20)24-15-21(28-16-29-24)25(34)32-13-8-18-14-19(27)6-7-23(18)32/h3-7,14-16,20H,1,8-13H2,2H3,(H,30,35)/b5-4-
InChIKeyMARDAVRHOMVLRC-PLNGDYQASA-N
MW474.54 g/mol
LogP3.66
Rot. Bonds5

About 4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one

4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one (PubChem CID 143808103) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one
PubChem CID143808103
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one
SMILESC=C/C=C\c1c(C)[nH]c(=O)n1C1CCN(c2cc(C(=O)N3CCc4cc(F)ccc43)ncn2)CC1
InChIInChI=1S/C26H27FN6O2/c1-3-4-5-22-17(2)30-26(35)33(22)20-9-11-31(12-10-20)24-15-21(28-16-29-24)25(34)32-13-8-18-14-19(27)6-7-23(18)32/h3-7,14-16,20H,1,8-13H2,2H3,(H,30,35)/b5-4-
InChIKeyMARDAVRHOMVLRC-PLNGDYQASA-N
XLogP3.66
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one (CID 143808103) is 4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one is C=C/C=C\c1c(C)[nH]c(=O)n1C1CCN(c2cc(C(=O)N3CCc4cc(F)ccc43)ncn2)CC1.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one?
The InChIKey is MARDAVRHOMVLRC-PLNGDYQASA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-3-4-5-22-17(2)30-26(35)33(22)20-9-11-31(12-10-20)24-15-21(28-16-29-24)25(34)32-13-8-18-14-19(27)6-7-23(18)32/h3-7,14-16,20H,1,8-13H2,2H3,(H,30,35)/b5-4-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one?
4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one has a molecular weight of 474.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-3-[1-[6-(5-fluoro-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-methyl-1H-imidazol-2-one is sourced from PubChem (CID 143808103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).