4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide

C28H24F4N6O — CID 71131552

IUPAC4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(C#Cc4nnc5ccccn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H24F4N6O/c1-36-12-14-37(15-13-36)18-21-5-8-22(17-23(21)28(30,31)32)33-27(39)20-6-9-24(29)19(16-20)7-10-26-35-34-25-4-2-3-11-38(25)26/h2-6,8-9,11,16-17H,12-15,18H2,1H3,(H,33,39)
InChIKeyPBQRCMDCJLGOGN-UHFFFAOYSA-N
MW536.53 g/mol
LogP4.29
Rot. Bonds4

About 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide

4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide (PubChem CID 71131552) has the molecular formula C28H24F4N6O and a molecular weight of 536.53 g/mol. Its IUPAC name is 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
PubChem CID71131552
Molecular FormulaC28H24F4N6O
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Name4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(C#Cc4nnc5ccccn45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H24F4N6O/c1-36-12-14-37(15-13-36)18-21-5-8-22(17-23(21)28(30,31)32)33-27(39)20-6-9-24(29)19(16-20)7-10-26-35-34-25-4-2-3-11-38(25)26/h2-6,8-9,11,16-17H,12-15,18H2,1H3,(H,33,39)
InChIKeyPBQRCMDCJLGOGN-UHFFFAOYSA-N
XLogP4.29
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide (CID 71131552) is 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(C#Cc4nnc5ccccn45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?
The InChIKey is PBQRCMDCJLGOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O/c1-36-12-14-37(15-13-36)18-21-5-8-22(17-23(21)28(30,31)32)33-27(39)20-6-9-24(29)19(16-20)7-10-26-35-34-25-4-2-3-11-38(25)26/h2-6,8-9,11,16-17H,12-15,18H2,1H3,(H,33,39).
What are the key properties of 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?
4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide has a molecular weight of 536.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 71131552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).