2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C28H24Cl2N6O2 — CID 122473050

About 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 122473050) has the molecular formula C28H24Cl2N6O2 and a molecular weight of 547.45 g/mol. Its IUPAC name is 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 122473050
• Molecular Formula: C28H24Cl2N6O2
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.13
• IUPAC Name: 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: Cc1cc(O)c2c3c(nn2c1)CCC(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1ccccc1)C3
• InChI: InChI=1S/C28H24Cl2N6O2/c1-16-10-24(37)26-20-13-28(18-6-4-3-5-7-18,9-8-23(20)34-35(26)14-16)32-27(38)25-21(29)11-19(12-22(25)30)36-15-31-17(2)33-36/h3-7,10-12,14-15,37H,8-9,13H2,1-2H3,(H,32,38)
• InChIKey: LIPBTGJQCZQNCO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 97.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122473050) is 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1cc(O)c2c3c(nn2c1)CCC(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1ccccc1)C3.

What is the InChIKey of 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is LIPBTGJQCZQNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N6O2/c1-16-10-24(37)26-20-13-28(18-6-4-3-5-7-18,9-8-23(20)34-35(26)14-16)32-27(38)25-21(29)11-19(12-22(25)30)36-15-31-17(2)33-36/h3-7,10-12,14-15,37H,8-9,13H2,1-2H3,(H,32,38).

What are the key properties of 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 547.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 122473050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).