N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide

C29H30N6O3S — CID 165098380

About N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide

N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 165098380) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 165098380
• Molecular Formula: C29H30N6O3S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2cncc(C#Cc3[nH]nc4ccc(S(C)(=O)=O)cc34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C29H30N6O3S/c1-20-14-24(6-5-22(20)19-35-12-10-34(2)11-13-35)31-29(36)23-15-21(17-30-18-23)4-8-27-26-16-25(39(3,37)38)7-9-28(26)33-32-27/h5-7,9,14-18H,10-13,19H2,1-3H3,(H,31,36)(H,32,33)
• InChIKey: OGXHGOMGQBYITQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	3.07
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 N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide (CID 165098380) is N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide is Cc1cc(NC(=O)c2cncc(C#Cc3[nH]nc4ccc(S(C)(=O)=O)cc34)c2)ccc1CN1CCN(C)CC1.

What is the InChIKey of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide?

The InChIKey is OGXHGOMGQBYITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-20-14-24(6-5-22(20)19-35-12-10-34(2)11-13-35)31-29(36)23-15-21(17-30-18-23)4-8-27-26-16-25(39(3,37)38)7-9-28(26)33-32-27/h5-7,9,14-18H,10-13,19H2,1-3H3,(H,31,36)(H,32,33).

What are the key properties of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide?

N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 542.67 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(5-methylsulfonyl-2H-indazol-3-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 165098380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).