3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid

C33H30FN3O3S — CID 23143312

IUPAC3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN(CCc3ccccn3)c3nc(-c4ccccc4)cs3)cc2)cc1F
InChIInChI=1S/C33H30FN3O3S/c34-30-20-29(15-13-26(30)14-16-32(38)39)40-22-25-11-9-24(10-12-25)21-37(19-17-28-8-4-5-18-35-28)33-36-31(23-41-33)27-6-2-1-3-7-27/h1-13,15,18,20,23H,14,16-17,19,21-22H2,(H,38,39)
InChIKeyPSQBKBLIEDAIOQ-UHFFFAOYSA-N
MW567.69 g/mol
LogP7.19
Rot. Bonds13

About 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid

3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23143312) has the molecular formula C33H30FN3O3S and a molecular weight of 567.69 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID23143312
Molecular FormulaC33H30FN3O3S
Molecular Weight567.69 g/mol
Exact Mass567.20
IUPAC Name3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN(CCc3ccccn3)c3nc(-c4ccccc4)cs3)cc2)cc1F
InChIInChI=1S/C33H30FN3O3S/c34-30-20-29(15-13-26(30)14-16-32(38)39)40-22-25-11-9-24(10-12-25)21-37(19-17-28-8-4-5-18-35-28)33-36-31(23-41-33)27-6-2-1-3-7-27/h1-13,15,18,20,23H,14,16-17,19,21-22H2,(H,38,39)
InChIKeyPSQBKBLIEDAIOQ-UHFFFAOYSA-N
XLogP7.19
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23143329
2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 23111681
methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate
CID 23143298
methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate
CID 68883515
ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
CID 23111861
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486086
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775951
3-[cyclopentyl-[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68648226
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate
CID 23157350

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid (CID 23143312) is 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN(CCc3ccccn3)c3nc(-c4ccccc4)cs3)cc2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is PSQBKBLIEDAIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O3S/c34-30-20-29(15-13-26(30)14-16-32(38)39)40-22-25-11-9-24(10-12-25)21-37(19-17-28-8-4-5-18-35-28)33-36-31(23-41-33)27-6-2-1-3-7-27/h1-13,15,18,20,23H,14,16-17,19,21-22H2,(H,38,39).
What are the key properties of 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 567.69 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23143312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).