3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H30F3N5O2 — CID 54584314

IUPAC3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C30H30F3N5O2/c1-20-4-7-24(16-23(20)8-5-22-6-11-28(34-18-22)35-21(2)39)29(40)36-26-10-9-25(27(17-26)30(31,32)33)19-38-14-12-37(3)13-15-38/h4,6-7,9-11,16-18H,12-15,19H2,1-3H3,(H,36,40)(H,34,35,39)
InChIKeyBWDSKXFAOOVNIM-UHFFFAOYSA-N
MW549.60 g/mol
LogP4.77
Rot. Bonds5

About 3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54584314) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID54584314
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C30H30F3N5O2/c1-20-4-7-24(16-23(20)8-5-22-6-11-28(34-18-22)35-21(2)39)29(40)36-26-10-9-25(27(17-26)30(31,32)33)19-38-14-12-37(3)13-15-38/h4,6-7,9-11,16-18H,12-15,19H2,1-3H3,(H,36,40)(H,34,35,39)
InChIKeyBWDSKXFAOOVNIM-UHFFFAOYSA-N
XLogP4.77
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 54584314) is 3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1.
What is the InChIKey of 3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BWDSKXFAOOVNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-20-4-7-24(16-23(20)8-5-22-6-11-28(34-18-22)35-21(2)39)29(40)36-26-10-9-25(27(17-26)30(31,32)33)19-38-14-12-37(3)13-15-38/h4,6-7,9-11,16-18H,12-15,19H2,1-3H3,(H,36,40)(H,34,35,39).
What are the key properties of 3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 549.60 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-acetamido-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54584314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).