2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C24H28F2N6O4S — CID 134456205

IUPAC2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCC1(C)COC(c2ccc(Nc3cc(N)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)=N1
InChIInChI=1S/C24H28F2N6O4S/c1-24(2)12-36-23(31-24)13-7-8-14(16(10-13)37(3,33)34)28-15-11-17(27)29-21-19(15)30-22(20(25)26)32(21)18-6-4-5-9-35-18/h7-8,10-11,18,20H,4-6,9,12H2,1-3H3,(H3,27,28,29)
InChIKeyGDVZFMPKNKAZPT-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.35
Rot. Bonds6

About 2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456205) has the molecular formula C24H28F2N6O4S and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134456205
Molecular FormulaC24H28F2N6O4S
Molecular Weight534.59 g/mol
Exact Mass534.19
IUPAC Name2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCC1(C)COC(c2ccc(Nc3cc(N)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)=N1
InChIInChI=1S/C24H28F2N6O4S/c1-24(2)12-36-23(31-24)13-7-8-14(16(10-13)37(3,33)34)28-15-11-17(27)29-21-19(15)30-22(20(25)26)32(21)18-6-4-5-9-35-18/h7-8,10-11,18,20H,4-6,9,12H2,1-3H3,(H3,27,28,29)
InChIKeyGDVZFMPKNKAZPT-UHFFFAOYSA-N
XLogP4.35
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456205) is 2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is CC1(C)COC(c2ccc(Nc3cc(N)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)=N1.
What is the InChIKey of 2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is GDVZFMPKNKAZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O4S/c1-24(2)12-36-23(31-24)13-7-8-14(16(10-13)37(3,33)34)28-15-11-17(27)29-21-19(15)30-22(20(25)26)32(21)18-6-4-5-9-35-18/h7-8,10-11,18,20H,4-6,9,12H2,1-3H3,(H3,27,28,29).
What are the key properties of 2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 534.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).