2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine

C27H30F3N5O — CID 167256694

About 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine

2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine (PubChem CID 167256694) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine
• PubChem CID: 167256694
• Molecular Formula: C27H30F3N5O
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.24
• IUPAC Name: 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine
• SMILES: C=Nc1c(-c2cccc(C(N)C(F)(F)F)c2)cnn1/C=C(\C)c1ccc(OCCN2CCCC2)cc1
• InChI: InChI=1S/C27H30F3N5O/c1-19(20-8-10-23(11-9-20)36-15-14-34-12-3-4-13-34)18-35-26(32-2)24(17-33-35)21-6-5-7-22(16-21)25(31)27(28,29)30/h5-11,16-18,25H,2-4,12-15,31H2,1H3/b19-18+
• InChIKey: LQZKIRSNDVXPBA-VHEBQXMUSA-N
• XLogP: 5.94
• TPSA: 68.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine?

The IUPAC name of 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine (CID 167256694) is 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine.

What is the SMILES notation for 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine?

The canonical SMILES for 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine is C=Nc1c(-c2cccc(C(N)C(F)(F)F)c2)cnn1/C=C(\C)c1ccc(OCCN2CCCC2)cc1.

What is the InChIKey of 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine?

The InChIKey is LQZKIRSNDVXPBA-VHEBQXMUSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-19(20-8-10-23(11-9-20)36-15-14-34-12-3-4-13-34)18-35-26(32-2)24(17-33-35)21-6-5-7-22(16-21)25(31)27(28,29)30/h5-11,16-18,25H,2-4,12-15,31H2,1H3/b19-18+.

What are the key properties of 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine?

2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine has a molecular weight of 497.57 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[3-[5-(methylideneamino)-1-[(E)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-1-enyl]pyrazol-4-yl]phenyl]ethanamine is sourced from PubChem (CID 167256694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).