N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C34H22Cl2F5N5O4 — CID 170435406

About N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170435406) has the molecular formula C34H22Cl2F5N5O4 and a molecular weight of 730.48 g/mol. Its IUPAC name is N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170435406
• Molecular Formula: C34H22Cl2F5N5O4
• Molecular Weight: 730.48 g/mol
• Exact Mass: 729.10
• IUPAC Name: N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(Cl)c2c(c(N3C(=O)c4ccccc4C3=O)nn2CCN2CCC2)c1Oc1cc(F)ccc1Cl)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H22Cl2F5N5O4/c35-23-7-6-19(37)15-26(23)50-29-25(42-31(47)17-12-18(34(39,40)41)14-20(38)13-17)16-24(36)28-27(29)30(43-45(28)11-10-44-8-3-9-44)46-32(48)21-4-1-2-5-22(21)33(46)49/h1-2,4-7,12-16H,3,8-11H2,(H,42,47)
• InChIKey: DCIDBSCCPWWPTA-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.48
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170435406) is N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(Cl)c2c(c(N3C(=O)c4ccccc4C3=O)nn2CCN2CCC2)c1Oc1cc(F)ccc1Cl)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is DCIDBSCCPWWPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Cl2F5N5O4/c35-23-7-6-19(37)15-26(23)50-29-25(42-31(47)17-12-18(34(39,40)41)14-20(38)13-17)16-24(36)28-27(29)30(43-45(28)11-10-44-8-3-9-44)46-32(48)21-4-1-2-5-22(21)33(46)49/h1-2,4-7,12-16H,3,8-11H2,(H,42,47).

What are the key properties of N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 730.48 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170435406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).