N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C27H28F3N7O — CID 59186192

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(Nc3nc4cccc(-c5cccc(C(F)(F)F)c5)n4n3)cc2)CC1
InChIInChI=1S/C27H28F3N7O/c1-35-14-16-36(17-15-35)13-12-31-25(38)19-8-10-22(11-9-19)32-26-33-24-7-3-6-23(37(24)34-26)20-4-2-5-21(18-20)27(28,29)30/h2-11,18H,12-17H2,1H3,(H,31,38)(H,32,34)
InChIKeyTZNBUSNWUDWJMI-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.14
Rot. Bonds7

About N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 59186192) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID59186192
Molecular FormulaC27H28F3N7O
Molecular Weight523.56 g/mol
Exact Mass523.23
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(Nc3nc4cccc(-c5cccc(C(F)(F)F)c5)n4n3)cc2)CC1
InChIInChI=1S/C27H28F3N7O/c1-35-14-16-36(17-15-35)13-12-31-25(38)19-8-10-22(11-9-19)32-26-33-24-7-3-6-23(37(24)34-26)20-4-2-5-21(18-20)27(28,29)30/h2-11,18H,12-17H2,1H3,(H,31,38)(H,32,34)
InChIKeyTZNBUSNWUDWJMI-UHFFFAOYSA-N
XLogP4.14
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 59186192) is N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CN1CCN(CCNC(=O)c2ccc(Nc3nc4cccc(-c5cccc(C(F)(F)F)c5)n4n3)cc2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is TZNBUSNWUDWJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-35-14-16-36(17-15-35)13-12-31-25(38)19-8-10-22(11-9-19)32-26-33-24-7-3-6-23(37(24)34-26)20-4-2-5-21(18-20)27(28,29)30/h2-11,18H,12-17H2,1H3,(H,31,38)(H,32,34).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 523.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 59186192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).