5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole

C35H38ClF2N3O2 — CID 134533781

About 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole

5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole (PubChem CID 134533781) has the molecular formula C35H38ClF2N3O2 and a molecular weight of 606.16 g/mol. Its IUPAC name is 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole.

Molecular Properties

• Compound Name: 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole
• PubChem CID: 134533781
• Molecular Formula: C35H38ClF2N3O2
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.26
• IUPAC Name: 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole
• SMILES: CC/C(=C(\c1ccc2c(cnn2C2CCCCO2)c1)c1cc(F)ccc1Cl)c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C35H38ClF2N3O2/c1-2-30(24-7-11-28(12-8-24)43-29-15-18-40(23-29)17-5-16-37)35(31-21-27(38)10-13-32(31)36)25-9-14-33-26(20-25)22-39-41(33)34-6-3-4-19-42-34/h7-14,20-22,29,34H,2-6,15-19,23H2,1H3/b35-30-
• InChIKey: SZANBXYVSJSUFZ-GXVXDJONSA-N
• XLogP: 8.71
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole?

The IUPAC name of 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole (CID 134533781) is 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole.

What is the SMILES notation for 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole?

The canonical SMILES for 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole is CC/C(=C(\c1ccc2c(cnn2C2CCCCO2)c1)c1cc(F)ccc1Cl)c1ccc(OC2CCN(CCCF)C2)cc1.

What is the InChIKey of 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole?

The InChIKey is SZANBXYVSJSUFZ-GXVXDJONSA-N. The full InChI is InChI=1S/C35H38ClF2N3O2/c1-2-30(24-7-11-28(12-8-24)43-29-15-18-40(23-29)17-5-16-37)35(31-21-27(38)10-13-32(31)36)25-9-14-33-26(20-25)22-39-41(33)34-6-3-4-19-42-34/h7-14,20-22,29,34H,2-6,15-19,23H2,1H3/b35-30-.

What are the key properties of 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole?

5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole has a molecular weight of 606.16 g/mol, XLogP of 8.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 134533781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).