methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate

C20H24FN3O2 — CID 69321782

IUPACmethyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)c(F)c1
InChIInChI=1S/C20H24FN3O2/c1-13-10-24(11-14(2)23-13)12-16-7-6-15(9-18(16)21)17-5-4-8-22-19(17)20(25)26-3/h4-9,13-14,23H,10-12H2,1-3H3/t13-,14+
InChIKeyQAKONDFFGPKFKM-OKILXGFUSA-N
MW357.43 g/mol
LogP2.86
Rot. Bonds4

About methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate

methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate (PubChem CID 69321782) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate
PubChem CID69321782
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Namemethyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)c(F)c1
InChIInChI=1S/C20H24FN3O2/c1-13-10-24(11-14(2)23-13)12-16-7-6-15(9-18(16)21)17-5-4-8-22-19(17)20(25)26-3/h4-9,13-14,23H,10-12H2,1-3H3/t13-,14+
InChIKeyQAKONDFFGPKFKM-OKILXGFUSA-N
XLogP2.86
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate (CID 69321782) is methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate is COC(=O)c1ncccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)c(F)c1.
What is the InChIKey of methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate?
The InChIKey is QAKONDFFGPKFKM-OKILXGFUSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-13-10-24(11-14(2)23-13)12-16-7-6-15(9-18(16)21)17-5-4-8-22-19(17)20(25)26-3/h4-9,13-14,23H,10-12H2,1-3H3/t13-,14+.
What are the key properties of methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate?
methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]pyridine-2-carboxylate is sourced from PubChem (CID 69321782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).