2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide

C28H35FN4O2 — CID 86580548

IUPAC2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc(-c3ccc(CCN4CCC[C@H]4C)cc3)cn2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C28H35FN4O2/c1-19(2)30-27(34)18-33-17-25(31-28(33)23-11-12-24(29)26(16-23)35-4)22-9-7-21(8-10-22)13-15-32-14-5-6-20(32)3/h7-12,16-17,19-20H,5-6,13-15,18H2,1-4H3,(H,30,34)/t20-/m1/s1
InChIKeyZYMUCGGXBMXVCH-HXUWFJFHSA-N
MW478.61 g/mol
LogP4.92
Rot. Bonds9

About 2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide

2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 86580548) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
PubChem CID86580548
Molecular FormulaC28H35FN4O2
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC Name2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc(-c3ccc(CCN4CCC[C@H]4C)cc3)cn2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C28H35FN4O2/c1-19(2)30-27(34)18-33-17-25(31-28(33)23-11-12-24(29)26(16-23)35-4)22-9-7-21(8-10-22)13-15-32-14-5-6-20(32)3/h7-12,16-17,19-20H,5-6,13-15,18H2,1-4H3,(H,30,34)/t20-/m1/s1
InChIKeyZYMUCGGXBMXVCH-HXUWFJFHSA-N
XLogP4.92
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide (CID 86580548) is 2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide is COc1cc(-c2nc(-c3ccc(CCN4CCC[C@H]4C)cc3)cn2CC(=O)NC(C)C)ccc1F.
What is the InChIKey of 2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is ZYMUCGGXBMXVCH-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-19(2)30-27(34)18-33-17-25(31-28(33)23-11-12-24(29)26(16-23)35-4)22-9-7-21(8-10-22)13-15-32-14-5-6-20(32)3/h7-12,16-17,19-20H,5-6,13-15,18H2,1-4H3,(H,30,34)/t20-/m1/s1.
What are the key properties of 2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide?
2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 478.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]imidazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86580548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).