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

C27H27F3N8O2 — CID 58563573

IUPACN-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cncc(N5CCN(C)CC5)c4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N8O2/c1-17-24(11-19(14-32-17)26(39)33-20-4-5-25(40-3)22(12-20)27(28,29)30)38-16-23(34-35-38)18-10-21(15-31-13-18)37-8-6-36(2)7-9-37/h4-5,10-16H,6-9H2,1-3H3,(H,33,39)
InChIKeyWQUFSTWFHNBFQQ-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.06
Rot. Bonds6

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

N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (PubChem CID 58563573) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
PubChem CID58563573
Molecular FormulaC27H27F3N8O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cncc(N5CCN(C)CC5)c4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H27F3N8O2/c1-17-24(11-19(14-32-17)26(39)33-20-4-5-25(40-3)22(12-20)27(28,29)30)38-16-23(34-35-38)18-10-21(15-31-13-18)37-8-6-36(2)7-9-37/h4-5,10-16H,6-9H2,1-3H3,(H,33,39)
InChIKeyWQUFSTWFHNBFQQ-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 N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide (CID 58563573) is N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is COc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cncc(N5CCN(C)CC5)c4)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is WQUFSTWFHNBFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-17-24(11-19(14-32-17)26(39)33-20-4-5-25(40-3)22(12-20)27(28,29)30)38-16-23(34-35-38)18-10-21(15-31-13-18)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 N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide?
N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide 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 N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58563573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).