4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid

C26H27FN4O5 — CID 118366274

IUPAC4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccnc(C(=O)O)c3)cc2F)C1
InChIInChI=1S/C26H27FN4O5/c1-2-35-22-7-3-4-8-23(22)36-19-6-5-11-31(16-19)24-20(27)13-18(15-29-24)25(32)30-14-17-9-10-28-21(12-17)26(33)34/h3-4,7-10,12-13,15,19H,2,5-6,11,14,16H2,1H3,(H,30,32)(H,33,34)/t19-/m1/s1
InChIKeyDRYYMMCZAZEKBP-LJQANCHMSA-N
MW494.52 g/mol
LogP3.69
Rot. Bonds9

About 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid

4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 118366274) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID118366274
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccnc(C(=O)O)c3)cc2F)C1
InChIInChI=1S/C26H27FN4O5/c1-2-35-22-7-3-4-8-23(22)36-19-6-5-11-31(16-19)24-20(27)13-18(15-29-24)25(32)30-14-17-9-10-28-21(12-17)26(33)34/h3-4,7-10,12-13,15,19H,2,5-6,11,14,16H2,1H3,(H,30,32)(H,33,34)/t19-/m1/s1
InChIKeyDRYYMMCZAZEKBP-LJQANCHMSA-N
XLogP3.69
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid (CID 118366274) is 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid is CCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccnc(C(=O)O)c3)cc2F)C1.
What is the InChIKey of 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is DRYYMMCZAZEKBP-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-2-35-22-7-3-4-8-23(22)36-19-6-5-11-31(16-19)24-20(27)13-18(15-29-24)25(32)30-14-17-9-10-28-21(12-17)26(33)34/h3-4,7-10,12-13,15,19H,2,5-6,11,14,16H2,1H3,(H,30,32)(H,33,34)/t19-/m1/s1.
What are the key properties of 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 494.52 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118366274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).