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

C20H20ClF3N4O3S — CID 134456683

IUPAC5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCc1nc2c(Nc3ccc(C(F)(F)F)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1
InChIInChI=1S/C20H20ClF3N4O3S/c1-11-25-18-14(10-16(21)27-19(18)28(11)17-5-3-4-8-31-17)26-13-7-6-12(20(22,23)24)9-15(13)32(2,29)30/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,26,27)
InChIKeyLOSJPQLAUKGZSB-UHFFFAOYSA-N
MW488.92 g/mol
LogP5.26
Rot. Bonds4

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

5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456683) has the molecular formula C20H20ClF3N4O3S and a molecular weight of 488.92 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134456683
Molecular FormulaC20H20ClF3N4O3S
Molecular Weight488.92 g/mol
Exact Mass488.09
IUPAC Name5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCc1nc2c(Nc3ccc(C(F)(F)F)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1
InChIInChI=1S/C20H20ClF3N4O3S/c1-11-25-18-14(10-16(21)27-19(18)28(11)17-5-3-4-8-31-17)26-13-7-6-12(20(22,23)24)9-15(13)32(2,29)30/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,26,27)
InChIKeyLOSJPQLAUKGZSB-UHFFFAOYSA-N
XLogP5.26
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.92
LogP ≤ 55.26
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-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456683) is 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1nc2c(Nc3ccc(C(F)(F)F)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.
What is the InChIKey of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is LOSJPQLAUKGZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3S/c1-11-25-18-14(10-16(21)27-19(18)28(11)17-5-3-4-8-31-17)26-13-7-6-12(20(22,23)24)9-15(13)32(2,29)30/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,26,27).
What are the key properties of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 488.92 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).