5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine

C17H18F2N4O3S — CID 170616445

IUPAC5-(6-tert-butylsulfonyl-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
InChIInChI=1S/C17H18F2N4O3S/c1-17(2,3)27(24,25)13-8-23-11(7-21-14(23)6-12(13)26-4)9-5-10(18)16(20)22-15(9)19/h5-8H,1-4H3,(H2,20,22)
InChIKeyMFXSLCCCDUJALJ-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.84
Rot. Bonds3

About 5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine

5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine (PubChem CID 170616445) has the molecular formula C17H18F2N4O3S and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine.

Molecular Properties

Compound Name5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine
PubChem CID170616445
Molecular FormulaC17H18F2N4O3S
Molecular Weight396.42 g/mol
Exact Mass396.11
IUPAC Name5-(6-tert-butylsulfonyl-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
InChIInChI=1S/C17H18F2N4O3S/c1-17(2,3)27(24,25)13-8-23-11(7-21-14(23)6-12(13)26-4)9-5-10(18)16(20)22-15(9)19/h5-8H,1-4H3,(H2,20,22)
InChIKeyMFXSLCCCDUJALJ-UHFFFAOYSA-N
XLogP2.84
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.84
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-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine?
The IUPAC name of 5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine (CID 170616445) is 5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine.
What is the SMILES notation for 5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine?
The canonical SMILES for 5-(6-tert-butylsulfonyl-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.
What is the InChIKey of 5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine?
The InChIKey is MFXSLCCCDUJALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S/c1-17(2,3)27(24,25)13-8-23-11(7-21-14(23)6-12(13)26-4)9-5-10(18)16(20)22-15(9)19/h5-8H,1-4H3,(H2,20,22).
What are the key properties of 5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine?
5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine has a molecular weight of 396.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,6-difluoropyridin-2-amine is sourced from PubChem (CID 170616445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).