1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine

C31H30F4N4O2 — CID 175194830

About 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine

1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine (PubChem CID 175194830) has the molecular formula C31H30F4N4O2 and a molecular weight of 566.60 g/mol. Its IUPAC name is 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine.

Molecular Properties

• Compound Name: 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine
• PubChem CID: 175194830
• Molecular Formula: C31H30F4N4O2
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.23
• IUPAC Name: 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine
• SMILES: NC1(COc2ccc(C(=C(CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
• InChI: InChI=1S/C31H30F4N4O2/c32-29-23-16-21(9-11-25(23)39(38-29)27-8-4-5-15-40-27)28(24(17-31(33,34)35)20-6-2-1-3-7-20)22-10-12-26(37-18-22)41-19-30(36)13-14-30/h1-3,6-7,9-12,16,18,27H,4-5,8,13-15,17,19,36H2
• InChIKey: RKRAWASKSIWNGZ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine?

The IUPAC name of 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine (CID 175194830) is 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine.

What is the SMILES notation for 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine?

The canonical SMILES for 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine is NC1(COc2ccc(C(=C(CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.

What is the InChIKey of 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine?

The InChIKey is RKRAWASKSIWNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O2/c32-29-23-16-21(9-11-25(23)39(38-29)27-8-4-5-15-40-27)28(24(17-31(33,34)35)20-6-2-1-3-7-20)22-10-12-26(37-18-22)41-19-30(36)13-14-30/h1-3,6-7,9-12,16,18,27H,4-5,8,13-15,17,19,36H2.

What are the key properties of 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine?

1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine has a molecular weight of 566.60 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine is sourced from PubChem (CID 175194830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).