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

C20H21ClF2N4O3S — CID 134507912

IUPAC5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCc1ccc(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C20H21ClF2N4O3S/c1-11-6-7-12(14(9-11)31(2,28)29)24-13-10-15(21)25-19-17(13)26-20(18(22)23)27(19)16-5-3-4-8-30-16/h6-7,9-10,16,18H,3-5,8H2,1-2H3,(H,24,25)
InChIKeyRIBYFCQAFUJGME-UHFFFAOYSA-N
MW470.93 g/mol
LogP5.18
Rot. Bonds5

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

5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134507912) has the molecular formula C20H21ClF2N4O3S and a molecular weight of 470.93 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134507912
Molecular FormulaC20H21ClF2N4O3S
Molecular Weight470.93 g/mol
Exact Mass470.10
IUPAC Name5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCc1ccc(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C20H21ClF2N4O3S/c1-11-6-7-12(14(9-11)31(2,28)29)24-13-10-15(21)25-19-17(13)26-20(18(22)23)27(19)16-5-3-4-8-30-16/h6-7,9-10,16,18H,3-5,8H2,1-2H3,(H,24,25)
InChIKeyRIBYFCQAFUJGME-UHFFFAOYSA-N
XLogP5.18
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.93
LogP ≤ 55.18
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-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134507912) is 5-chloro-2-(difluoromethyl)-N-(4-methyl-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-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1ccc(Nc2cc(Cl)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is RIBYFCQAFUJGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O3S/c1-11-6-7-12(14(9-11)31(2,28)29)24-13-10-15(21)25-19-17(13)26-20(18(22)23)27(19)16-5-3-4-8-30-16/h6-7,9-10,16,18H,3-5,8H2,1-2H3,(H,24,25).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 470.93 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-(4-methyl-2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134507912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).