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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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).