6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid

C29H24F2N4O6 — CID 159372280

About 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid

6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid (PubChem CID 159372280) has the molecular formula C29H24F2N4O6 and a molecular weight of 562.53 g/mol. Its IUPAC name is 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid
• PubChem CID: 159372280
• Molecular Formula: C29H24F2N4O6
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.17
• IUPAC Name: 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid
• SMILES: Cc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)O4)c2)c2c1CCC[C@H]2Oc1ccc(C(=O)O)cn1
• InChI: InChI=1S/C29H24F2N4O6/c1-16-21-7-4-8-23(39-25-12-9-18(15-32-25)28(37)38)26(21)35(33-16)20-6-3-5-17(13-20)27(36)34(2)19-10-11-22-24(14-19)41-29(30,31)40-22/h3,5-6,9-15,23H,4,7-8H2,1-2H3,(H,37,38)/t23-/m1/s1
• InChIKey: LJWVWGONNXSREZ-HSZRJFAPSA-N
• XLogP: 5.33
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid (CID 159372280) is 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid is Cc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)O4)c2)c2c1CCC[C@H]2Oc1ccc(C(=O)O)cn1.

What is the InChIKey of 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid?

The InChIKey is LJWVWGONNXSREZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H24F2N4O6/c1-16-21-7-4-8-23(39-25-12-9-18(15-32-25)28(37)38)26(21)35(33-16)20-6-3-5-17(13-20)27(36)34(2)19-10-11-22-24(14-19)41-29(30,31)40-22/h3,5-6,9-15,23H,4,7-8H2,1-2H3,(H,37,38)/t23-/m1/s1.

What are the key properties of 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid?

6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid has a molecular weight of 562.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 159372280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).