2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid

C29H26N4O3S — CID 69422327

IUPAC2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid
SMILESCCC(C(=O)O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)nc2)nc1-c1ccccc1
InChIInChI=1S/C29H26N4O3S/c1-2-24(29(34)35)25-17-33(32-27(25)21-9-5-3-6-10-21)16-20-13-14-26(30-15-20)36-18-23-19-37-28(31-23)22-11-7-4-8-12-22/h3-15,17,19,24H,2,16,18H2,1H3,(H,34,35)
InChIKeyGITFMYNWCRFVLJ-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.27
Rot. Bonds10

About 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid

2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid (PubChem CID 69422327) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid
PubChem CID69422327
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC Name2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid
SMILESCCC(C(=O)O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)nc2)nc1-c1ccccc1
InChIInChI=1S/C29H26N4O3S/c1-2-24(29(34)35)25-17-33(32-27(25)21-9-5-3-6-10-21)16-20-13-14-26(30-15-20)36-18-23-19-37-28(31-23)22-11-7-4-8-12-22/h3-15,17,19,24H,2,16,18H2,1H3,(H,34,35)
InChIKeyGITFMYNWCRFVLJ-UHFFFAOYSA-N
XLogP6.27
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Sipoglitazar
CID 9825652
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-methoxypyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229884
US20230348450, Example 19
CID 162757075
US20230348450, Example 18
CID 162757113
US20230348450, Example 17
CID 162757351
US20230348450, Example 65
CID 162757050
US20230348450, Example 59
CID 162757043
US20230348450, Example 72
CID 162757124
1-[[4-[3-(Pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127622
4-(2-Fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
CID 66857113
1-[[4-[3-(Pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87446342
2-Fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
CID 162757319

Frequently Asked Questions

What is the IUPAC name of 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid?
The IUPAC name of 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid (CID 69422327) is 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid.
What is the SMILES notation for 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid?
The canonical SMILES for 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid is CCC(C(=O)O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)nc2)nc1-c1ccccc1.
What is the InChIKey of 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid?
The InChIKey is GITFMYNWCRFVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-2-24(29(34)35)25-17-33(32-27(25)21-9-5-3-6-10-21)16-20-13-14-26(30-15-20)36-18-23-19-37-28(31-23)22-11-7-4-8-12-22/h3-15,17,19,24H,2,16,18H2,1H3,(H,34,35).
What are the key properties of 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid?
2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid has a molecular weight of 510.62 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]butanoic acid is sourced from PubChem (CID 69422327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).