N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide

About N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide

N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 165046692) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide
PubChem CID	165046692
Molecular Formula	C29H27F3N6O
Molecular Weight	532.57 g/mol
Exact Mass	532.22
IUPAC Name	N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide
SMILES	Cc1cc(NC(=O)c2cncc(C#Cc3[nH]nc4cc(C(F)(F)F)ccc34)c2)ccc1CN1CCN(C)CC1
InChI	InChI=1S/C29H27F3N6O/c1-19-13-24(6-4-21(19)18-38-11-9-37(2)10-12-38)34-28(39)22-14-20(16-33-17-22)3-8-26-25-7-5-23(29(30,31)32)15-27(25)36-35-26/h4-7,13-17H,9-12,18H2,1-2H3,(H,34,39)(H,35,36)
InChIKey	LSJSMJGFCLLZLX-UHFFFAOYSA-N
XLogP	4.68
TPSA	77.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide (CID 165046692) is N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-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-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide is Cc1cc(NC(=O)c2cncc(C#Cc3[nH]nc4cc(C(F)(F)F)ccc34)c2)ccc1CN1CCN(C)CC1.

What is the InChIKey of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide?

The InChIKey is LSJSMJGFCLLZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-19-13-24(6-4-21(19)18-38-11-9-37(2)10-12-38)34-28(39)22-14-20(16-33-17-22)3-8-26-25-7-5-23(29(30,31)32)15-27(25)36-35-26/h4-7,13-17H,9-12,18H2,1-2H3,(H,34,39)(H,35,36).

What are the key properties of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide?

N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 532.57 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-[6-(trifluoromethyl)-2H-indazol-3-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 165046692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).