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

C22H23ClF2N4O3S — CID 134455966

IUPAC5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc(C2CC2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C22H23ClF2N4O3S/c1-33(30,31)16-10-13(12-5-6-12)7-8-14(16)26-15-11-17(23)27-21-19(15)28-22(20(24)25)29(21)18-4-2-3-9-32-18/h7-8,10-12,18,20H,2-6,9H2,1H3,(H,26,27)
InChIKeyGUCFNJIGUOEOTK-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.75
Rot. Bonds6

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

5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455966) has the molecular formula C22H23ClF2N4O3S and a molecular weight of 496.97 g/mol. Its IUPAC name is 5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134455966
Molecular FormulaC22H23ClF2N4O3S
Molecular Weight496.97 g/mol
Exact Mass496.11
IUPAC Name5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc(C2CC2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C22H23ClF2N4O3S/c1-33(30,31)16-10-13(12-5-6-12)7-8-14(16)26-15-11-17(23)27-21-19(15)28-22(20(24)25)29(21)18-4-2-3-9-32-18/h7-8,10-12,18,20H,2-6,9H2,1H3,(H,26,27)
InChIKeyGUCFNJIGUOEOTK-UHFFFAOYSA-N
XLogP5.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.75
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-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455966) is 5-chloro-N-(4-cyclopropyl-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-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CS(=O)(=O)c1cc(C2CC2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is GUCFNJIGUOEOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O3S/c1-33(30,31)16-10-13(12-5-6-12)7-8-14(16)26-15-11-17(23)27-21-19(15)28-22(20(24)25)29(21)18-4-2-3-9-32-18/h7-8,10-12,18,20H,2-6,9H2,1H3,(H,26,27).
What are the key properties of 5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 496.97 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-cyclopropyl-2-methylsulfonylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).