N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

C21H21F5N4O4S — CID 171651200

About N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide

N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (PubChem CID 171651200) has the molecular formula C21H21F5N4O4S and a molecular weight of 520.48 g/mol. Its IUPAC name is N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
• PubChem CID: 171651200
• Molecular Formula: C21H21F5N4O4S
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.12
• IUPAC Name: N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
• SMILES: COCC1(c2ncc(F)cc2-c2c(F)cccc2F)CC(N2C[C@@H](NS(C)(=O)=O)C(F)(F)C2)=NO1
• InChI: InChI=1S/C21H21F5N4O4S/c1-33-11-20(19-13(6-12(22)8-27-19)18-14(23)4-3-5-15(18)24)7-17(28-34-20)30-9-16(21(25,26)10-30)29-35(2,31)32/h3-6,8,16,29H,7,9-11H2,1-2H3/t16-,20?/m1/s1
• InChIKey: XCGKABQAGPCVOK-QRIPLOBPSA-N
• XLogP: 2.61
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?

The IUPAC name of N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide (CID 171651200) is N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is COCC1(c2ncc(F)cc2-c2c(F)cccc2F)CC(N2C[C@@H](NS(C)(=O)=O)C(F)(F)C2)=NO1.

What is the InChIKey of N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?

The InChIKey is XCGKABQAGPCVOK-QRIPLOBPSA-N. The full InChI is InChI=1S/C21H21F5N4O4S/c1-33-11-20(19-13(6-12(22)8-27-19)18-14(23)4-3-5-15(18)24)7-17(28-34-20)30-9-16(21(25,26)10-30)29-35(2,31)32/h3-6,8,16,29H,7,9-11H2,1-2H3/t16-,20?/m1/s1.

What are the key properties of N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide?

N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide has a molecular weight of 520.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[5-[3-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-5-(methoxymethyl)-4H-1,2-oxazol-3-yl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 171651200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).