N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide

C22H27F2N7O3S — CID 139344539

About N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide

N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 139344539) has the molecular formula C22H27F2N7O3S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide
• PubChem CID: 139344539
• Molecular Formula: C22H27F2N7O3S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide
• SMILES: CC1C(CNS(C)(=O)=O)N(C2COC2)CCN1c1ccnc(-c2cnc3ccc(C(F)F)cn23)n1
• InChI: InChI=1S/C22H27F2N7O3S/c1-14-17(10-27-35(2,32)33)30(16-12-34-13-16)8-7-29(14)20-5-6-25-22(28-20)18-9-26-19-4-3-15(21(23)24)11-31(18)19/h3-6,9,11,14,16-17,21,27H,7-8,10,12-13H2,1-2H3
• InChIKey: CTSTYRUIJBRGMP-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide (CID 139344539) is N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide is CC1C(CNS(C)(=O)=O)N(C2COC2)CCN1c1ccnc(-c2cnc3ccc(C(F)F)cn23)n1.

What is the InChIKey of N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide?

The InChIKey is CTSTYRUIJBRGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O3S/c1-14-17(10-27-35(2,32)33)30(16-12-34-13-16)8-7-29(14)20-5-6-25-22(28-20)18-9-26-19-4-3-15(21(23)24)11-31(18)19/h3-6,9,11,14,16-17,21,27H,7-8,10,12-13H2,1-2H3.

What are the key properties of N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide?

N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methyl-1-(oxetan-3-yl)piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139344539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).