N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide

C27H27F3N8O3 — CID 45102624

IUPACN-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
SMILESCOc1cncc(-c2cn(-c3cc(NC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)c1
InChIInChI=1S/C27H27F3N8O3/c1-17-25(38-16-24(34-35-38)19-10-23(40-3)15-31-13-19)11-20(14-32-17)33-26(39)18-8-21(37-6-4-36(2)5-7-37)12-22(9-18)41-27(28,29)30/h8-16H,4-7H2,1-3H3,(H,33,39)
InChIKeyOUJDZXOLAIVUJE-UHFFFAOYSA-N
MW568.56 g/mol
LogP3.94
Rot. Bonds7

About N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide

N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide (PubChem CID 45102624) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
PubChem CID45102624
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC NameN-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
SMILESCOc1cncc(-c2cn(-c3cc(NC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)c1
InChIInChI=1S/C27H27F3N8O3/c1-17-25(38-16-24(34-35-38)19-10-23(40-3)15-31-13-19)11-20(14-32-17)33-26(39)18-8-21(37-6-4-36(2)5-7-37)12-22(9-18)41-27(28,29)30/h8-16H,4-7H2,1-3H3,(H,33,39)
InChIKeyOUJDZXOLAIVUJE-UHFFFAOYSA-N
XLogP3.94
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide (CID 45102624) is N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide is COc1cncc(-c2cn(-c3cc(NC(=O)c4cc(OC(F)(F)F)cc(N5CCN(C)CC5)c4)cnc3C)nn2)c1.
What is the InChIKey of N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?
The InChIKey is OUJDZXOLAIVUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-17-25(38-16-24(34-35-38)19-10-23(40-3)15-31-13-19)11-20(14-32-17)33-26(39)18-8-21(37-6-4-36(2)5-7-37)12-22(9-18)41-27(28,29)30/h8-16H,4-7H2,1-3H3,(H,33,39).
What are the key properties of N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide?
N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide has a molecular weight of 568.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 45102624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).