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

C24H25ClF4N4O4S — CID 134456237

IUPAC5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C24H25ClF4N4O4S/c1-38(34,35)17-10-13(16-7-8-24(28,29)12-37-16)5-6-14(17)30-15-11-18(25)31-22-20(15)32-23(21(26)27)33(22)19-4-2-3-9-36-19/h5-6,10-11,16,19,21H,2-4,7-9,12H2,1H3,(H,30,31)
InChIKeyLRRRXMDELRJQME-UHFFFAOYSA-N
MW577.00 g/mol
LogP6.36
Rot. Bonds6

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

5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456237) has the molecular formula C24H25ClF4N4O4S and a molecular weight of 577.00 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134456237
Molecular FormulaC24H25ClF4N4O4S
Molecular Weight577.00 g/mol
Exact Mass576.12
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C24H25ClF4N4O4S/c1-38(34,35)17-10-13(16-7-8-24(28,29)12-37-16)5-6-14(17)30-15-11-18(25)31-22-20(15)32-23(21(26)27)33(22)19-4-2-3-9-36-19/h5-6,10-11,16,19,21H,2-4,7-9,12H2,1H3,(H,30,31)
InChIKeyLRRRXMDELRJQME-UHFFFAOYSA-N
XLogP6.36
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.00
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456237) is 5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is LRRRXMDELRJQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N4O4S/c1-38(34,35)17-10-13(16-7-8-24(28,29)12-37-16)5-6-14(17)30-15-11-18(25)31-22-20(15)32-23(21(26)27)33(22)19-4-2-3-9-36-19/h5-6,10-11,16,19,21H,2-4,7-9,12H2,1H3,(H,30,31).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 577.00 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-(5,5-difluorooxan-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).