acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine

C29H39FN6O4 — CID 145228471

About acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine

acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine (PubChem CID 145228471) has the molecular formula C29H39FN6O4 and a molecular weight of 554.67 g/mol. Its IUPAC name is acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine.

Molecular Properties

• Compound Name: acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine
• PubChem CID: 145228471
• Molecular Formula: C29H39FN6O4
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.30
• IUPAC Name: acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine
• SMILES: C#C.COCCN1CCC(Nc2c(C)c(OCC3COC3)nn2-c2ccccc2)C1.Fc1ccccn1.NC=O
• InChI: InChI=1S/C21H30N4O3.C5H4FN.C2H2.CH3NO/c1-16-20(22-18-8-9-24(12-18)10-11-26-2)25(19-6-4-3-5-7-19)23-21(16)28-15-17-13-27-14-17;6-5-3-1-2-4-7-5;1-2;2-1-3/h3-7,17-18,22H,8-15H2,1-2H3;1-4H;1-2H;1H,(H2,2,3)
• InChIKey: ZMYPKVQUNWYHLD-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine?

The IUPAC name of acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine (CID 145228471) is acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine.

What is the SMILES notation for acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine?

The canonical SMILES for acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine is C#C.COCCN1CCC(Nc2c(C)c(OCC3COC3)nn2-c2ccccc2)C1.Fc1ccccn1.NC=O.

What is the InChIKey of acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine?

The InChIKey is ZMYPKVQUNWYHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.C5H4FN.C2H2.CH3NO/c1-16-20(22-18-8-9-24(12-18)10-11-26-2)25(19-6-4-3-5-7-19)23-21(16)28-15-17-13-27-14-17;6-5-3-1-2-4-7-5;1-2;2-1-3/h3-7,17-18,22H,8-15H2,1-2H3;1-4H;1-2H;1H,(H2,2,3).

What are the key properties of acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine?

acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine has a molecular weight of 554.67 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-fluoropyridine;formamide;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-3-(oxetan-3-ylmethoxy)-1-phenylpyrazol-5-amine is sourced from PubChem (CID 145228471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).