5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C24H24ClF2N5O3S2 — CID 134455990

About 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455990) has the molecular formula C24H24ClF2N5O3S2 and a molecular weight of 568.07 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134455990
• Molecular Formula: C24H24ClF2N5O3S2
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.10
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: Cc1nc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)sc1C
• InChI: InChI=1S/C24H24ClF2N5O3S2/c1-12-13(2)36-24(28-12)14-7-8-15(17(10-14)37(3,33)34)29-16-11-18(25)30-22-20(16)31-23(21(26)27)32(22)19-6-4-5-9-35-19/h7-8,10-11,19,21H,4-6,9H2,1-3H3,(H,29,30)
• InChIKey: LVPYUYMHWLQTSQ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-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-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455990) is 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-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-(4,5-dimethyl-1,3-thiazol-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-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1nc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)sc1C.

What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is LVPYUYMHWLQTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O3S2/c1-12-13(2)36-24(28-12)14-7-8-15(17(10-14)37(3,33)34)29-16-11-18(25)30-22-20(16)31-23(21(26)27)32(22)19-6-4-5-9-35-19/h7-8,10-11,19,21H,4-6,9H2,1-3H3,(H,29,30).

What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 568.07 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).