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

C27H22N4O3S — CID 69422951

IUPAC2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)nc2)nc1-c1ccccc1
InChIInChI=1S/C27H22N4O3S/c32-25(33)13-22-16-31(30-26(22)20-7-3-1-4-8-20)15-19-11-12-24(28-14-19)34-17-23-18-35-27(29-23)21-9-5-2-6-10-21/h1-12,14,16,18H,13,15,17H2,(H,32,33)
InChIKeyOJNFULDTOGMUOE-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.32
Rot. Bonds9

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

2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 69422951) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 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]acetic acid.

Molecular Properties

Compound Name2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID69422951
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)nc2)nc1-c1ccccc1
InChIInChI=1S/C27H22N4O3S/c32-25(33)13-22-16-31(30-26(22)20-7-3-1-4-8-20)15-19-11-12-24(28-14-19)34-17-23-18-35-27(29-23)21-9-5-2-6-10-21/h1-12,14,16,18H,13,15,17H2,(H,32,33)
InChIKeyOJNFULDTOGMUOE-UHFFFAOYSA-N
XLogP5.32
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.32
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]acetic acid?
The IUPAC name of 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]acetic acid (CID 69422951) is 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]acetic 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]acetic acid?
The canonical SMILES for 2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]acetic acid is O=C(O)Cc1cn(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]acetic acid?
The InChIKey is OJNFULDTOGMUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c32-25(33)13-22-16-31(30-26(22)20-7-3-1-4-8-20)15-19-11-12-24(28-14-19)34-17-23-18-35-27(29-23)21-9-5-2-6-10-21/h1-12,14,16,18H,13,15,17H2,(H,32,33).
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]acetic acid?
2-[3-phenyl-1-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 482.57 g/mol, XLogP of 5.32, 9 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]acetic acid is sourced from PubChem (CID 69422951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).