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

C27H28F3N7O2 — CID 44556116

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(Nc3nc4cccc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1
InChIInChI=1S/C27H28F3N7O2/c1-35-15-17-36(18-16-35)14-13-31-25(38)20-5-9-21(10-6-20)32-26-33-24-4-2-3-23(37(24)34-26)19-7-11-22(12-8-19)39-27(28,29)30/h2-12H,13-18H2,1H3,(H,31,38)(H,32,34)
InChIKeyBEKNTWYBXWLIAB-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.02
Rot. Bonds8

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

N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 44556116) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID44556116
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(Nc3nc4cccc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1
InChIInChI=1S/C27H28F3N7O2/c1-35-15-17-36(18-16-35)14-13-31-25(38)20-5-9-21(10-6-20)32-26-33-24-4-2-3-23(37(24)34-26)19-7-11-22(12-8-19)39-27(28,29)30/h2-12H,13-18H2,1H3,(H,31,38)(H,32,34)
InChIKeyBEKNTWYBXWLIAB-UHFFFAOYSA-N
XLogP4.02
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 44556116) is N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CN1CCN(CCNC(=O)c2ccc(Nc3nc4cccc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is BEKNTWYBXWLIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-35-15-17-36(18-16-35)14-13-31-25(38)20-5-9-21(10-6-20)32-26-33-24-4-2-3-23(37(24)34-26)19-7-11-22(12-8-19)39-27(28,29)30/h2-12H,13-18H2,1H3,(H,31,38)(H,32,34).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 539.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 44556116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).