1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H17ClF3N5O4 — CID 22291772

About 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291772) has the molecular formula C26H17ClF3N5O4 and a molecular weight of 555.90 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 22291772
• Molecular Formula: C26H17ClF3N5O4
• Molecular Weight: 555.90 g/mol
• Exact Mass: 555.09
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccc(C(F)(F)F)nc3Cl)cc1-2
• InChI: InChI=1S/C26H17ClF3N5O4/c27-23-16(6-8-20(33-23)26(28,29)30)25(37)32-13-3-1-12-2-5-15-21(24(31)36)34-35(22(15)17(12)9-13)14-4-7-18-19(10-14)39-11-38-18/h1,3-4,6-10H,2,5,11H2,(H2,31,36)(H,32,37)
• InChIKey: HBPDAEFXTWVPBD-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.90
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291772) is 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccc(C(F)(F)F)nc3Cl)cc1-2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is HBPDAEFXTWVPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N5O4/c27-23-16(6-8-20(33-23)26(28,29)30)25(37)32-13-3-1-12-2-5-15-21(24(31)36)34-35(22(15)17(12)9-13)14-4-7-18-19(10-14)39-11-38-18/h1,3-4,6-10H,2,5,11H2,(H2,31,36)(H,32,37).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 555.90 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).