N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline

C30H32F4N4O4 — CID 170619578

About N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline

N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline (PubChem CID 170619578) has the molecular formula C30H32F4N4O4 and a molecular weight of 588.60 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline.

Molecular Properties

• Compound Name: N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
• PubChem CID: 170619578
• Molecular Formula: C30H32F4N4O4
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.24
• IUPAC Name: N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
• SMILES: C=C(CN=O)CC(C)OC1CCCc2c(C(F)(F)F)nn(-c3ccc(F)c(NCc4ccc5c(c4)OC(C)(C)O5)c3)c21
• InChI: InChI=1S/C30H32F4N4O4/c1-17(15-36-39)12-18(2)40-25-7-5-6-21-27(25)38(37-28(21)30(32,33)34)20-9-10-22(31)23(14-20)35-16-19-8-11-24-26(13-19)42-29(3,4)41-24/h8-11,13-14,18,25,35H,1,5-7,12,15-16H2,2-4H3
• InChIKey: NCBKPJRVMDKIPF-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline?

The IUPAC name of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline (CID 170619578) is N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline.

What is the SMILES notation for N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline?

The canonical SMILES for N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline is C=C(CN=O)CC(C)OC1CCCc2c(C(F)(F)F)nn(-c3ccc(F)c(NCc4ccc5c(c4)OC(C)(C)O5)c3)c21.

What is the InChIKey of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline?

The InChIKey is NCBKPJRVMDKIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O4/c1-17(15-36-39)12-18(2)40-25-7-5-6-21-27(25)38(37-28(21)30(32,33)34)20-9-10-22(31)23(14-20)35-16-19-8-11-24-26(13-19)42-29(3,4)41-24/h8-11,13-14,18,25,35H,1,5-7,12,15-16H2,2-4H3.

What are the key properties of N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline?

N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline has a molecular weight of 588.60 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-5-[7-[4-(nitrosomethyl)pent-4-en-2-yloxy]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline is sourced from PubChem (CID 170619578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).