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

C23H22ClF2N5O3S2 — CID 134456849

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

5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456849) has the molecular formula C23H22ClF2N5O3S2 and a molecular weight of 554.04 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134456849
• Molecular Formula: C23H22ClF2N5O3S2
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.08
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-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)cs1
• InChI: InChI=1S/C23H22ClF2N5O3S2/c1-12-27-16(11-35-12)13-6-7-14(17(9-13)36(2,32)33)28-15-10-18(24)29-22-20(15)30-23(21(25)26)31(22)19-5-3-4-8-34-19/h6-7,9-11,19,21H,3-5,8H2,1-2H3,(H,28,29)
• InChIKey: WXYWEVAMLWLJFB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	6.30
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-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456849) is 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-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)cs1.

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

The InChIKey is WXYWEVAMLWLJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O3S2/c1-12-27-16(11-35-12)13-6-7-14(17(9-13)36(2,32)33)28-15-10-18(24)29-22-20(15)30-23(21(25)26)31(22)19-5-3-4-8-34-19/h6-7,9-11,19,21H,3-5,8H2,1-2H3,(H,28,29).

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

5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 554.04 g/mol, XLogP of 6.30, 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-[2-methylsulfonyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).