6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine

C12H13F2IN2O3S — CID 170434863

IUPAC6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine
SMILESCOc1cc2ncc(I)n2cc1S(=O)(=O)C(C)(C)C(F)F
InChIInChI=1S/C12H13F2IN2O3S/c1-12(2,11(13)14)21(18,19)8-6-17-9(15)5-16-10(17)4-7(8)20-3/h4-6,11H,1-3H3
InChIKeyPPDVJWNYCIANIY-UHFFFAOYSA-N
MW430.21 g/mol
LogP2.76
Rot. Bonds4

About 6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine

6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine (PubChem CID 170434863) has the molecular formula C12H13F2IN2O3S and a molecular weight of 430.21 g/mol. Its IUPAC name is 6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine
PubChem CID170434863
Molecular FormulaC12H13F2IN2O3S
Molecular Weight430.21 g/mol
Exact Mass429.97
IUPAC Name6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine
SMILESCOc1cc2ncc(I)n2cc1S(=O)(=O)C(C)(C)C(F)F
InChIInChI=1S/C12H13F2IN2O3S/c1-12(2,11(13)14)21(18,19)8-6-17-9(15)5-16-10(17)4-7(8)20-3/h4-6,11H,1-3H3
InChIKeyPPDVJWNYCIANIY-UHFFFAOYSA-N
XLogP2.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine?
The IUPAC name of 6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine (CID 170434863) is 6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine.
What is the SMILES notation for 6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine?
The canonical SMILES for 6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine is COc1cc2ncc(I)n2cc1S(=O)(=O)C(C)(C)C(F)F.
What is the InChIKey of 6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine?
The InChIKey is PPDVJWNYCIANIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2IN2O3S/c1-12(2,11(13)14)21(18,19)8-6-17-9(15)5-16-10(17)4-7(8)20-3/h4-6,11H,1-3H3.
What are the key properties of 6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine?
6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine has a molecular weight of 430.21 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine is sourced from PubChem (CID 170434863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).