3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

About 3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 164571286) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name	3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID	164571286
Molecular Formula	C29H29F3N4O3
Molecular Weight	538.57 g/mol
Exact Mass	538.22
IUPAC Name	3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	COc1cc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c[nH]c1=O
InChI	InChI=1S/C29H29F3N4O3/c1-19-4-6-22(15-21(19)7-5-20-14-26(39-3)28(38)33-17-20)27(37)34-24-9-8-23(25(16-24)29(30,31)32)18-36-12-10-35(2)11-13-36/h4,6,8-9,14-17H,10-13,18H2,1-3H3,(H,33,38)(H,34,37)
InChIKey	VMBPXKOLWDERQP-UHFFFAOYSA-N
XLogP	4.11
TPSA	77.67 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.11
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 3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 164571286) is 3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1cc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c[nH]c1=O.

What is the InChIKey of 3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is VMBPXKOLWDERQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-19-4-6-22(15-21(19)7-5-20-14-26(39-3)28(38)33-17-20)27(37)34-24-9-8-23(25(16-24)29(30,31)32)18-36-12-10-35(2)11-13-36/h4,6,8-9,14-17H,10-13,18H2,1-3H3,(H,33,38)(H,34,37).

What are the key properties of 3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 538.57 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-methoxy-6-oxo-1H-pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 164571286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).