methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid

C51H49F6N5O10 — CID 164994791

About methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid

methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid (PubChem CID 164994791) has the molecular formula C51H49F6N5O10 and a molecular weight of 1005.97 g/mol. Its IUPAC name is methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid.

Molecular Properties

• Compound Name: methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid
• PubChem CID: 164994791
• Molecular Formula: C51H49F6N5O10
• Molecular Weight: 1005.97 g/mol
• Exact Mass: 1005.34
• IUPAC Name: methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid
• SMILES: C=C(C(=O)OC)C(C)c1ncccc1C.C=C(C(=O)OC)C(O)c1ncccc1C.COC(=O)c1cc2c(C(F)(F)F)cccn2c1.Cc1cccnc1C=O.O=C(O)c1cc2c(C(F)(F)F)cccn2c1
• InChI: InChI=1S/C12H15NO2.C11H8F3NO2.C11H13NO3.C10H6F3NO2.C7H7NO/c1-8-6-5-7-13-11(8)9(2)10(3)12(14)15-4;1-17-10(16)7-5-9-8(11(12,13)14)3-2-4-15(9)6-7;1-7-5-4-6-12-9(7)10(13)8(2)11(14)15-3;11-10(12,13)7-2-1-3-14-5-6(9(15)16)4-8(7)14;1-6-3-2-4-8-7(6)5-9/h5-7,9H,3H2,1-2,4H3;2-6H,1H3;4-6,10,13H,2H2,1,3H3;1-5H,(H,15,16);2-5H,1H3
• InChIKey: HJWJAMTUHFNCCO-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 200.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.97
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid?

The IUPAC name of methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid (CID 164994791) is methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid.

What is the SMILES notation for methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid?

The canonical SMILES for methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid is C=C(C(=O)OC)C(C)c1ncccc1C.C=C(C(=O)OC)C(O)c1ncccc1C.COC(=O)c1cc2c(C(F)(F)F)cccn2c1.Cc1cccnc1C=O.O=C(O)c1cc2c(C(F)(F)F)cccn2c1.

What is the InChIKey of methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid?

The InChIKey is HJWJAMTUHFNCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C11H8F3NO2.C11H13NO3.C10H6F3NO2.C7H7NO/c1-8-6-5-7-13-11(8)9(2)10(3)12(14)15-4;1-17-10(16)7-5-9-8(11(12,13)14)3-2-4-15(9)6-7;1-7-5-4-6-12-9(7)10(13)8(2)11(14)15-3;11-10(12,13)7-2-1-3-14-5-6(9(15)16)4-8(7)14;1-6-3-2-4-8-7(6)5-9/h5-7,9H,3H2,1-2,4H3;2-6H,1H3;4-6,10,13H,2H2,1,3H3;1-5H,(H,15,16);2-5H,1H3.

What are the key properties of methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid?

methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid has a molecular weight of 1005.97 g/mol, XLogP of 9.98, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid is sourced from PubChem (CID 164994791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).