3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C27H26F4N6O — CID 71137227

IUPAC3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1nnc2cc(F)ccn12
InChIInChI=1S/C27H26F4N6O/c1-17-3-4-18(13-22(17)25-34-33-24-14-20(28)7-8-37(24)25)26(38)32-21-6-5-19(23(15-21)27(29,30)31)16-36-11-9-35(2)10-12-36/h3-8,13-15H,9-12,16H2,1-2H3,(H,32,38)
InChIKeyNCWKJRYKFUHUAI-UHFFFAOYSA-N
MW526.54 g/mol
LogP4.86
Rot. Bonds5

About 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71137227) has the molecular formula C27H26F4N6O and a molecular weight of 526.54 g/mol. Its IUPAC name is 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID71137227
Molecular FormulaC27H26F4N6O
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC Name3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1nnc2cc(F)ccn12
InChIInChI=1S/C27H26F4N6O/c1-17-3-4-18(13-22(17)25-34-33-24-14-20(28)7-8-37(24)25)26(38)32-21-6-5-19(23(15-21)27(29,30)31)16-36-11-9-35(2)10-12-36/h3-8,13-15H,9-12,16H2,1-2H3,(H,32,38)
InChIKeyNCWKJRYKFUHUAI-UHFFFAOYSA-N
XLogP4.86
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 71137227) is 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1nnc2cc(F)ccn12.
What is the InChIKey of 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NCWKJRYKFUHUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O/c1-17-3-4-18(13-22(17)25-34-33-24-14-20(28)7-8-37(24)25)26(38)32-21-6-5-19(23(15-21)27(29,30)31)16-36-11-9-35(2)10-12-36/h3-8,13-15H,9-12,16H2,1-2H3,(H,32,38).
What are the key properties of 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 526.54 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71137227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).