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

C27H27F3N8O2 — CID 70902962

IUPAC4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2cnc(C)c(-n3cc(-c4cncc(N5CCN(C)CC5)c4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N8O2/c1-17-24(12-20(14-32-17)33-26(39)18-4-5-25(40-3)22(11-18)27(28,29)30)38-16-23(34-35-38)19-10-21(15-31-13-19)37-8-6-36(2)7-9-37/h4-5,10-16H,6-9H2,1-3H3,(H,33,39)
InChIKeyBWTVMSAETBFJCU-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.06
Rot. Bonds6

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

4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 70902962) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID70902962
Molecular FormulaC27H27F3N8O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC Name4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2cnc(C)c(-n3cc(-c4cncc(N5CCN(C)CC5)c4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N8O2/c1-17-24(12-20(14-32-17)33-26(39)18-4-5-25(40-3)22(11-18)27(28,29)30)38-16-23(34-35-38)19-10-21(15-31-13-19)37-8-6-36(2)7-9-37/h4-5,10-16H,6-9H2,1-3H3,(H,33,39)
InChIKeyBWTVMSAETBFJCU-UHFFFAOYSA-N
XLogP4.06
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 70902962) is 4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)Nc2cnc(C)c(-n3cc(-c4cncc(N5CCN(C)CC5)c4)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of 4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BWTVMSAETBFJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-17-24(12-20(14-32-17)33-26(39)18-4-5-25(40-3)22(11-18)27(28,29)30)38-16-23(34-35-38)19-10-21(15-31-13-19)37-8-6-36(2)7-9-37/h4-5,10-16H,6-9H2,1-3H3,(H,33,39).
What are the key properties of 4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 552.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 70902962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).