2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate

C22H19ClF2N5O3S2- — CID 134512824

About 2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate

2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate (PubChem CID 134512824) has the molecular formula C22H19ClF2N5O3S2- and a molecular weight of 539.01 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate
• PubChem CID: 134512824
• Molecular Formula: C22H19ClF2N5O3S2-
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.06
• IUPAC Name: 2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate
• SMILES: Cc1csc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(=O)[O-])c2)n1
• InChI: InChI=1S/C22H20ClF2N5O3S2/c1-11-10-34-22(26-11)12-5-6-13(15(8-12)35(31)32)27-14-9-16(23)28-20-18(14)29-21(19(24)25)30(20)17-4-2-3-7-33-17/h5-6,8-10,17,19H,2-4,7H2,1H3,(H,27,28)(H,31,32)/p-1
• InChIKey: FRIYFNCSNOVBDX-UHFFFAOYSA-M
• XLogP: 6.13
• TPSA: 104.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate?

The IUPAC name of 2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate (CID 134512824) is 2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate.

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

The canonical SMILES for 2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate is Cc1csc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(=O)[O-])c2)n1.

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

The InChIKey is FRIYFNCSNOVBDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20ClF2N5O3S2/c1-11-10-34-22(26-11)12-5-6-13(15(8-12)35(31)32)27-14-9-16(23)28-20-18(14)29-21(19(24)25)30(20)17-4-2-3-7-33-17/h5-6,8-10,17,19H,2-4,7H2,1H3,(H,27,28)(H,31,32)/p-1.

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

2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate has a molecular weight of 539.01 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(4-methyl-1,3-thiazol-2-yl)benzenesulfinate is sourced from PubChem (CID 134512824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).