5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine

C17H16F4N4O3S — CID 170616415

IUPAC5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine
SMILESCOc1cc2ncc(-c3cc(F)c(N)nc3F)n2cc1S(=O)(=O)C(C)(C)C(F)F
InChIInChI=1S/C17H16F4N4O3S/c1-17(2,16(20)21)29(26,27)12-7-25-10(6-23-13(25)5-11(12)28-3)8-4-9(18)15(22)24-14(8)19/h4-7,16H,1-3H3,(H2,22,24)
InChIKeyKRJKVZYFRJAIHY-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.08
Rot. Bonds5

About 5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine

5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine (PubChem CID 170616415) has the molecular formula C17H16F4N4O3S and a molecular weight of 432.40 g/mol. Its IUPAC name is 5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine.

Molecular Properties

Compound Name5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine
PubChem CID170616415
Molecular FormulaC17H16F4N4O3S
Molecular Weight432.40 g/mol
Exact Mass432.09
IUPAC Name5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine
SMILESCOc1cc2ncc(-c3cc(F)c(N)nc3F)n2cc1S(=O)(=O)C(C)(C)C(F)F
InChIInChI=1S/C17H16F4N4O3S/c1-17(2,16(20)21)29(26,27)12-7-25-10(6-23-13(25)5-11(12)28-3)8-4-9(18)15(22)24-14(8)19/h4-7,16H,1-3H3,(H2,22,24)
InChIKeyKRJKVZYFRJAIHY-UHFFFAOYSA-N
XLogP3.08
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine?
The IUPAC name of 5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine (CID 170616415) is 5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine.
What is the SMILES notation for 5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine?
The canonical SMILES for 5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine is COc1cc2ncc(-c3cc(F)c(N)nc3F)n2cc1S(=O)(=O)C(C)(C)C(F)F.
What is the InChIKey of 5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine?
The InChIKey is KRJKVZYFRJAIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O3S/c1-17(2,16(20)21)29(26,27)12-7-25-10(6-23-13(25)5-11(12)28-3)8-4-9(18)15(22)24-14(8)19/h4-7,16H,1-3H3,(H2,22,24).
What are the key properties of 5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine?
5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine has a molecular weight of 432.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1,1-difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl]-3,6-difluoropyridin-2-amine is sourced from PubChem (CID 170616415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).