2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C21H28ClFN6O2 — CID 146073590

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCN1CCN(CCNC(=O)C2CCCn3c2nn(Cc2ccc(F)cc2Cl)c3=O)CC1
InChIInChI=1S/C21H28ClFN6O2/c1-26-9-11-27(12-10-26)8-6-24-20(30)17-3-2-7-28-19(17)25-29(21(28)31)14-15-4-5-16(23)13-18(15)22/h4-5,13,17H,2-3,6-12,14H2,1H3,(H,24,30)
InChIKeyKYYMPUOXICAZRJ-UHFFFAOYSA-N
MW450.95 g/mol
LogP1.13
Rot. Bonds6

About 2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 146073590) has the molecular formula C21H28ClFN6O2 and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID146073590
Molecular FormulaC21H28ClFN6O2
Molecular Weight450.95 g/mol
Exact Mass450.19
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCN1CCN(CCNC(=O)C2CCCn3c2nn(Cc2ccc(F)cc2Cl)c3=O)CC1
InChIInChI=1S/C21H28ClFN6O2/c1-26-9-11-27(12-10-26)8-6-24-20(30)17-3-2-7-28-19(17)25-29(21(28)31)14-15-4-5-16(23)13-18(15)22/h4-5,13,17H,2-3,6-12,14H2,1H3,(H,24,30)
InChIKeyKYYMPUOXICAZRJ-UHFFFAOYSA-N
XLogP1.13
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 146073590) is 2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is CN1CCN(CCNC(=O)C2CCCn3c2nn(Cc2ccc(F)cc2Cl)c3=O)CC1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is KYYMPUOXICAZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN6O2/c1-26-9-11-27(12-10-26)8-6-24-20(30)17-3-2-7-28-19(17)25-29(21(28)31)14-15-4-5-16(23)13-18(15)22/h4-5,13,17H,2-3,6-12,14H2,1H3,(H,24,30).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 450.95 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 146073590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).