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

C22H17ClF5N5O3S — CID 118019694

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

(2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019694) has the molecular formula C22H17ClF5N5O3S and a molecular weight of 561.92 g/mol. Its IUPAC name is (2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 118019694
• Molecular Formula: C22H17ClF5N5O3S
• Molecular Weight: 561.92 g/mol
• Exact Mass: 561.07
• IUPAC Name: (2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H17ClF5N5O3S/c23-17-10-29-18(13-8-31-21(32-9-13)22(26,27)28)5-12(17)7-30-20(34)19-6-15(25)11-33(19)37(35,36)16-3-1-14(24)2-4-16/h1-5,8-10,15,19H,6-7,11H2,(H,30,34)/t15-,19+/m1/s1
• InChIKey: LNPOPNHAJSGXPH-BEFAXECRSA-N
• XLogP: 3.77
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.92
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019694) is (2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is LNPOPNHAJSGXPH-BEFAXECRSA-N. The full InChI is InChI=1S/C22H17ClF5N5O3S/c23-17-10-29-18(13-8-31-21(32-9-13)22(26,27)28)5-12(17)7-30-20(34)19-6-15(25)11-33(19)37(35,36)16-3-1-14(24)2-4-16/h1-5,8-10,15,19H,6-7,11H2,(H,30,34)/t15-,19+/m1/s1.

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

(2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 561.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).