(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine

C24H31F3N6O — CID 137174274

About (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine

(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine (PubChem CID 137174274) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine.

Molecular Properties

• Compound Name: (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine
• PubChem CID: 137174274
• Molecular Formula: C24H31F3N6O
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.25
• IUPAC Name: (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine
• SMILES: C=C/N=C(/C=C(\N)c1n[nH]c2ccc(OC3(C)CC3)cc12)N1CCN(CCC(F)(F)F)[C@@H](C)C1
• InChI: InChI=1S/C24H31F3N6O/c1-4-29-21(33-12-11-32(16(2)15-33)10-9-24(25,26)27)14-19(28)22-18-13-17(34-23(3)7-8-23)5-6-20(18)30-31-22/h4-6,13-14,16H,1,7-12,15,28H2,2-3H3,(H,30,31)/b19-14-,29-21-/t16-/m0/s1
• InChIKey: VSHWUUMDLFYSQG-AEKFNADUSA-N
• XLogP: 4.29
• TPSA: 82.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine?

The IUPAC name of (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine (CID 137174274) is (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine.

What is the SMILES notation for (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine?

The canonical SMILES for (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine is C=C/N=C(/C=C(\N)c1n[nH]c2ccc(OC3(C)CC3)cc12)N1CCN(CCC(F)(F)F)[C@@H](C)C1.

What is the InChIKey of (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine?

The InChIKey is VSHWUUMDLFYSQG-AEKFNADUSA-N. The full InChI is InChI=1S/C24H31F3N6O/c1-4-29-21(33-12-11-32(16(2)15-33)10-9-24(25,26)27)14-19(28)22-18-13-17(34-23(3)7-8-23)5-6-20(18)30-31-22/h4-6,13-14,16H,1,7-12,15,28H2,2-3H3,(H,30,31)/b19-14-,29-21-/t16-/m0/s1.

What are the key properties of (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine?

(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine has a molecular weight of 476.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine is sourced from PubChem (CID 137174274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).