(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H21F4N5O3S — CID 163905216

About (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 163905216) has the molecular formula C23H21F4N5O3S and a molecular weight of 523.51 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 163905216
• Molecular Formula: C23H21F4N5O3S
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.13
• IUPAC Name: (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: CC(F)(F)c1ncc(-c2cc(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ccn2)cn1
• InChI: InChI=1S/C23H21F4N5O3S/c1-23(26,27)22-30-11-15(12-31-22)19-8-14(6-7-28-19)10-29-21(33)20-9-17(25)13-32(20)36(34,35)18-4-2-16(24)3-5-18/h2-8,11-12,17,20H,9-10,13H2,1H3,(H,29,33)/t17-,20+/m1/s1
• InChIKey: MZRGHSMRVSICKY-XLIONFOSSA-N
• XLogP: 3.21
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 163905216) is (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CC(F)(F)c1ncc(-c2cc(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ccn2)cn1.

What is the InChIKey of (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is MZRGHSMRVSICKY-XLIONFOSSA-N. The full InChI is InChI=1S/C23H21F4N5O3S/c1-23(26,27)22-30-11-15(12-31-22)19-8-14(6-7-28-19)10-29-21(33)20-9-17(25)13-32(20)36(34,35)18-4-2-16(24)3-5-18/h2-8,11-12,17,20H,9-10,13H2,1H3,(H,29,33)/t17-,20+/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163905216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).