(E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one

C26H32FN7O3 — CID 146199269

About (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one

(E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 146199269) has the molecular formula C26H32FN7O3 and a molecular weight of 509.59 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 146199269
• Molecular Formula: C26H32FN7O3
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.26
• IUPAC Name: (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(OCCF)cn3)C[C@H]2C)c(Cn2nnc(C)n2)c1
• InChI: InChI=1S/C26H32FN7O3/c1-19-16-32(18-23-6-8-25(15-28-23)37-13-10-27)11-12-33(19)26(35)9-5-21-4-7-24(36-3)14-22(21)17-34-30-20(2)29-31-34/h4-9,14-15,19H,10-13,16-18H2,1-3H3/b9-5+/t19-/m1/s1
• InChIKey: ACRBUNAECCJQEU-NTPDMAOXSA-N
• XLogP: 2.53
• TPSA: 98.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one (CID 146199269) is (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(OCCF)cn3)C[C@H]2C)c(Cn2nnc(C)n2)c1.

What is the InChIKey of (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one?

The InChIKey is ACRBUNAECCJQEU-NTPDMAOXSA-N. The full InChI is InChI=1S/C26H32FN7O3/c1-19-16-32(18-23-6-8-25(15-28-23)37-13-10-27)11-12-33(19)26(35)9-5-21-4-7-24(36-3)14-22(21)17-34-30-20(2)29-31-34/h4-9,14-15,19H,10-13,16-18H2,1-3H3/b9-5+/t19-/m1/s1.

What are the key properties of (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one?

(E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 509.59 g/mol, XLogP of 2.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2R)-4-[[5-(2-fluoroethoxy)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-3-[4-methoxy-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 146199269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).