N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid

C24H30F3N7O3 — CID 167858423

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 167858423) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 167858423
• Molecular Formula: C24H30F3N7O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.24
• IUPAC Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid
• SMILES: C#CCCC1(CCNC(C)(CC2CC2)c2nnnn2Cc2ccc(OC)cc2)N=N1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29N7O.C2HF3O2/c1-4-5-12-22(25-26-22)13-14-23-21(2,15-17-6-7-17)20-24-27-28-29(20)16-18-8-10-19(30-3)11-9-18;3-2(4,5)1(6)7/h1,8-11,17,23H,5-7,12-16H2,2-3H3;(H,6,7)
• InChIKey: MROFAXVYWSHVIJ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 126.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 167858423) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid is C#CCCC1(CCNC(C)(CC2CC2)c2nnnn2Cc2ccc(OC)cc2)N=N1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is MROFAXVYWSHVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O.C2HF3O2/c1-4-5-12-22(25-26-22)13-14-23-21(2,15-17-6-7-17)20-24-27-28-29(20)16-18-8-10-19(30-3)11-9-18;3-2(4,5)1(6)7/h1,8-11,17,23H,5-7,12-16H2,2-3H3;(H,6,7).

What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid?

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 521.54 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167858423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).