4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

C29H29F3N10O — CID 45255710

IUPAC4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn2c(-c3cn(-c4cc(NC(=O)c5cc(N6CCN(C)CC6)c(C)c(C(F)(F)F)c5)cnc4C)nn3)cnc2cn1
InChIInChI=1S/C29H29F3N10O/c1-17-15-41-26(13-35-27(41)14-33-17)23-16-42(38-37-23)25-11-21(12-34-19(25)3)36-28(43)20-9-22(29(30,31)32)18(2)24(10-20)40-7-5-39(4)6-8-40/h9-16H,5-8H2,1-4H3,(H,36,43)
InChIKeyONNMKHWSRCXVFG-UHFFFAOYSA-N
MW590.61 g/mol
LogP4.32
Rot. Bonds5

About 4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 45255710) has the molecular formula C29H29F3N10O and a molecular weight of 590.61 g/mol. Its IUPAC name is 4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID45255710
Molecular FormulaC29H29F3N10O
Molecular Weight590.61 g/mol
Exact Mass590.25
IUPAC Name4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn2c(-c3cn(-c4cc(NC(=O)c5cc(N6CCN(C)CC6)c(C)c(C(F)(F)F)c5)cnc4C)nn3)cnc2cn1
InChIInChI=1S/C29H29F3N10O/c1-17-15-41-26(13-35-27(41)14-33-17)23-16-42(38-37-23)25-11-21(12-34-19(25)3)36-28(43)20-9-22(29(30,31)32)18(2)24(10-20)40-7-5-39(4)6-8-40/h9-16H,5-8H2,1-4H3,(H,36,43)
InChIKeyONNMKHWSRCXVFG-UHFFFAOYSA-N
XLogP4.32
TPSA109.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 45255710) is 4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn2c(-c3cn(-c4cc(NC(=O)c5cc(N6CCN(C)CC6)c(C)c(C(F)(F)F)c5)cnc4C)nn3)cnc2cn1.
What is the InChIKey of 4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is ONNMKHWSRCXVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N10O/c1-17-15-41-26(13-35-27(41)14-33-17)23-16-42(38-37-23)25-11-21(12-34-19(25)3)36-28(43)20-9-22(29(30,31)32)18(2)24(10-20)40-7-5-39(4)6-8-40/h9-16H,5-8H2,1-4H3,(H,36,43).
What are the key properties of 4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 590.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]-3-pyridinyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 45255710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).