3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

C30H28F2N6O3 — CID 71135552

About 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (PubChem CID 71135552) has the molecular formula C30H28F2N6O3 and a molecular weight of 558.59 g/mol. Its IUPAC name is 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
• PubChem CID: 71135552
• Molecular Formula: C30H28F2N6O3
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.22
• IUPAC Name: 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)F)c2)cc1C#Cc1nnc2cc(C(=O)O)ccn12
• InChI: InChI=1S/C30H28F2N6O3/c1-19-3-4-21(15-20(19)6-8-26-34-35-27-16-22(30(40)41)9-10-38(26)27)29(39)33-24-7-5-23(25(17-24)28(31)32)18-37-13-11-36(2)12-14-37/h3-5,7,9-10,15-17,28H,11-14,18H2,1-2H3,(H,33,39)(H,40,41)
• InChIKey: PUPYPVJCSCKAEQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?

The IUPAC name of 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (CID 71135552) is 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.

What is the SMILES notation for 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?

The canonical SMILES for 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)F)c2)cc1C#Cc1nnc2cc(C(=O)O)ccn12.

What is the InChIKey of 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?

The InChIKey is PUPYPVJCSCKAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O3/c1-19-3-4-21(15-20(19)6-8-26-34-35-27-16-22(30(40)41)9-10-38(26)27)29(39)33-24-7-5-23(25(17-24)28(31)32)18-37-13-11-36(2)12-14-37/h3-5,7,9-10,15-17,28H,11-14,18H2,1-2H3,(H,33,39)(H,40,41).

What are the key properties of 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?

3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid has a molecular weight of 558.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 71135552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).