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

C27H28F3N7O2 — CID 142761815

IUPACN-[2-(3-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCC1CN(CCNC(=O)c2ccc(Nc3nc4cccc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CCN1
InChIInChI=1S/C27H28F3N7O2/c1-18-17-36(15-13-31-18)16-14-32-25(38)20-5-9-21(10-6-20)33-26-34-24-4-2-3-23(37(24)35-26)19-7-11-22(12-8-19)39-27(28,29)30/h2-12,18,31H,13-17H2,1H3,(H,32,38)(H,33,35)
InChIKeyRRYMKAYQYRGBHD-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.06
Rot. Bonds8

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

N-[2-(3-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 142761815) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[2-(3-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-(3-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID142761815
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC NameN-[2-(3-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCC1CN(CCNC(=O)c2ccc(Nc3nc4cccc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CCN1
InChIInChI=1S/C27H28F3N7O2/c1-18-17-36(15-13-31-18)16-14-32-25(38)20-5-9-21(10-6-20)33-26-34-24-4-2-3-23(37(24)35-26)19-7-11-22(12-8-19)39-27(28,29)30/h2-12,18,31H,13-17H2,1H3,(H,32,38)(H,33,35)
InChIKeyRRYMKAYQYRGBHD-UHFFFAOYSA-N
XLogP4.06
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide
CID 44406043
3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyridin-3-yl)-4-methoxy-N-morpholinobenzamide
CID 44577779
[4-[[7-(2-Methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 56951311
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 76285527
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 76285528
2-[5,7-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
CID 118731299
2-[5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide
CID 127048799
N-[(Adamantan-1-YL)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-carboxamide
CID 4235035
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](morpholin-4-yl)methanone
CID 1046563

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-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-(3-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 142761815) is N-[2-(3-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-(3-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-(3-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CC1CN(CCNC(=O)c2ccc(Nc3nc4cccc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CCN1.
What is the InChIKey of N-[2-(3-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is RRYMKAYQYRGBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-18-17-36(15-13-31-18)16-14-32-25(38)20-5-9-21(10-6-20)33-26-34-24-4-2-3-23(37(24)35-26)19-7-11-22(12-8-19)39-27(28,29)30/h2-12,18,31H,13-17H2,1H3,(H,32,38)(H,33,35).
What are the key properties of N-[2-(3-methylpiperazin-1-yl)ethyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-[2-(3-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 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-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 142761815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).