3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid

C24H24F3N3O5 — CID 70118826

IUPAC3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(c1ccc(CNc2ccccn2)cc1)c1cccc(CCC(=O)O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O3.C2HF3O2/c1-28-22(19-6-4-5-18(25-19)12-13-21(26)27)17-10-8-16(9-11-17)15-24-20-7-2-3-14-23-20;3-2(4,5)1(6)7/h2-11,14,22H,12-13,15H2,1H3,(H,23,24)(H,26,27);(H,6,7)
InChIKeyBGNUTFCGVLKCQI-UHFFFAOYSA-N
MW491.47 g/mol
LogP4.47
Rot. Bonds9

About 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70118826) has the molecular formula C24H24F3N3O5 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70118826
Molecular FormulaC24H24F3N3O5
Molecular Weight491.47 g/mol
Exact Mass491.17
IUPAC Name3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(c1ccc(CNc2ccccn2)cc1)c1cccc(CCC(=O)O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O3.C2HF3O2/c1-28-22(19-6-4-5-18(25-19)12-13-21(26)27)17-10-8-16(9-11-17)15-24-20-7-2-3-14-23-20;3-2(4,5)1(6)7/h2-11,14,22H,12-13,15H2,1H3,(H,23,24)(H,26,27);(H,6,7)
InChIKeyBGNUTFCGVLKCQI-UHFFFAOYSA-N
XLogP4.47
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic 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 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 70118826) is 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid is COC(c1ccc(CNc2ccccn2)cc1)c1cccc(CCC(=O)O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BGNUTFCGVLKCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.C2HF3O2/c1-28-22(19-6-4-5-18(25-19)12-13-21(26)27)17-10-8-16(9-11-17)15-24-20-7-2-3-14-23-20;3-2(4,5)1(6)7/h2-11,14,22H,12-13,15H2,1H3,(H,23,24)(H,26,27);(H,6,7).
What are the key properties of 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 491.47 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[methoxy-[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]-2-pyridinyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70118826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).