N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C28H30F3N9O2 — CID 67356752

IUPACN-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOCCN1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C28H30F3N9O2/c1-3-42-11-10-38-6-8-39(9-7-38)23-12-20(15-32-17-23)25-18-40(37-36-25)26-14-22(16-34-19(26)2)35-27(41)24-13-21(4-5-33-24)28(29,30)31/h4-5,12-18H,3,6-11H2,1-2H3,(H,35,41)
InChIKeyNXRHKZSQUOVDHZ-UHFFFAOYSA-N
MW581.60 g/mol
LogP3.86
Rot. Bonds9

About N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 67356752) has the molecular formula C28H30F3N9O2 and a molecular weight of 581.60 g/mol. Its IUPAC name is N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID67356752
Molecular FormulaC28H30F3N9O2
Molecular Weight581.60 g/mol
Exact Mass581.25
IUPAC NameN-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOCCN1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C28H30F3N9O2/c1-3-42-11-10-38-6-8-39(9-7-38)23-12-20(15-32-17-23)25-18-40(37-36-25)26-14-22(16-34-19(26)2)35-27(41)24-13-21(4-5-33-24)28(29,30)31/h4-5,12-18H,3,6-11H2,1-2H3,(H,35,41)
InChIKeyNXRHKZSQUOVDHZ-UHFFFAOYSA-N
XLogP3.86
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 67356752) is N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CCOCCN1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1.
What is the InChIKey of N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is NXRHKZSQUOVDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O2/c1-3-42-11-10-38-6-8-39(9-7-38)23-12-20(15-32-17-23)25-18-40(37-36-25)26-14-22(16-34-19(26)2)35-27(41)24-13-21(4-5-33-24)28(29,30)31/h4-5,12-18H,3,6-11H2,1-2H3,(H,35,41).
What are the key properties of N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 581.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 67356752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).