2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid

C23H22FN5O2S — CID 121269313

IUPAC2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CNCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H22FN5O2S/c1-15-9-17(23(30)31)10-19(26-15)12-25-13-22-28-27-21(11-20-3-2-8-32-20)29(22)14-16-4-6-18(24)7-5-16/h2-10,25H,11-14H2,1H3,(H,30,31)
InChIKeyTWCDRQGPGHBFIR-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.81
Rot. Bonds9

About 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid

2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 121269313) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
PubChem CID121269313
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CNCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H22FN5O2S/c1-15-9-17(23(30)31)10-19(26-15)12-25-13-22-28-27-21(11-20-3-2-8-32-20)29(22)14-16-4-6-18(24)7-5-16/h2-10,25H,11-14H2,1H3,(H,30,31)
InChIKeyTWCDRQGPGHBFIR-UHFFFAOYSA-N
XLogP3.81
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (CID 121269313) is 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is Cc1cc(C(=O)O)cc(CNCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is TWCDRQGPGHBFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-15-9-17(23(30)31)10-19(26-15)12-25-13-22-28-27-21(11-20-3-2-8-32-20)29(22)14-16-4-6-18(24)7-5-16/h2-10,25H,11-14H2,1H3,(H,30,31).
What are the key properties of 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 451.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 121269313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).