3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid

C29H34F2N2O6SSi — CID 67430198

IUPAC3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cnc3ccccn23)sc(C(=O)O)c1O[C@H](C)c1ccc(CO[Si](C)(C)OC(C)(C)C)cc1OC(F)F
InChIInChI=1S/C29H34F2N2O6SSi/c1-17-24(26(27(34)35)40-25(17)21-15-32-23-10-8-9-13-33(21)23)37-18(2)20-12-11-19(14-22(20)38-28(30)31)16-36-41(6,7)39-29(3,4)5/h8-15,18,28H,16H2,1-7H3,(H,34,35)/t18-/m1/s1
InChIKeyNSGQAESLUZPOCJ-GOSISDBHSA-N
MW604.75 g/mol
LogP7.84
Rot. Bonds11

About 3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid

3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid (PubChem CID 67430198) has the molecular formula C29H34F2N2O6SSi and a molecular weight of 604.75 g/mol. Its IUPAC name is 3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid
PubChem CID67430198
Molecular FormulaC29H34F2N2O6SSi
Molecular Weight604.75 g/mol
Exact Mass604.19
IUPAC Name3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cnc3ccccn23)sc(C(=O)O)c1O[C@H](C)c1ccc(CO[Si](C)(C)OC(C)(C)C)cc1OC(F)F
InChIInChI=1S/C29H34F2N2O6SSi/c1-17-24(26(27(34)35)40-25(17)21-15-32-23-10-8-9-13-33(21)23)37-18(2)20-12-11-19(14-22(20)38-28(30)31)16-36-41(6,7)39-29(3,4)5/h8-15,18,28H,16H2,1-7H3,(H,34,35)/t18-/m1/s1
InChIKeyNSGQAESLUZPOCJ-GOSISDBHSA-N
XLogP7.84
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid (CID 67430198) is 3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cnc3ccccn23)sc(C(=O)O)c1O[C@H](C)c1ccc(CO[Si](C)(C)OC(C)(C)C)cc1OC(F)F.
What is the InChIKey of 3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid?
The InChIKey is NSGQAESLUZPOCJ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H34F2N2O6SSi/c1-17-24(26(27(34)35)40-25(17)21-15-32-23-10-8-9-13-33(21)23)37-18(2)20-12-11-19(14-22(20)38-28(30)31)16-36-41(6,7)39-29(3,4)5/h8-15,18,28H,16H2,1-7H3,(H,34,35)/t18-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid?
3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid has a molecular weight of 604.75 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-(difluoromethoxy)-4-[[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]oxymethyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-yl-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 67430198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).