5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C19H18Cl2F2N4O3S — CID 134455721

IUPAC5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc(Cl)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C19H18Cl2F2N4O3S/c1-31(28,29)13-8-10(20)5-6-11(13)24-12-9-14(21)25-18-16(12)26-19(17(22)23)27(18)15-4-2-3-7-30-15/h5-6,8-9,15,17H,2-4,7H2,1H3,(H,24,25)
InChIKeyHEVNZCYGTMFREN-UHFFFAOYSA-N
MW491.35 g/mol
LogP5.52
Rot. Bonds5

About 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455721) has the molecular formula C19H18Cl2F2N4O3S and a molecular weight of 491.35 g/mol. Its IUPAC name is 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134455721
Molecular FormulaC19H18Cl2F2N4O3S
Molecular Weight491.35 g/mol
Exact Mass490.04
IUPAC Name5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc(Cl)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C19H18Cl2F2N4O3S/c1-31(28,29)13-8-10(20)5-6-11(13)24-12-9-14(21)25-18-16(12)26-19(17(22)23)27(18)15-4-2-3-7-30-15/h5-6,8-9,15,17H,2-4,7H2,1H3,(H,24,25)
InChIKeyHEVNZCYGTMFREN-UHFFFAOYSA-N
XLogP5.52
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.35
LogP ≤ 55.52
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-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455721) is 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CS(=O)(=O)c1cc(Cl)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is HEVNZCYGTMFREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F2N4O3S/c1-31(28,29)13-8-10(20)5-6-11(13)24-12-9-14(21)25-18-16(12)26-19(17(22)23)27(18)15-4-2-3-7-30-15/h5-6,8-9,15,17H,2-4,7H2,1H3,(H,24,25).
What are the key properties of 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 491.35 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).