(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C24H22F5N5O3S — CID 118019663

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019663) has the molecular formula C24H22F5N5O3S and a molecular weight of 555.53 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118019663
• Molecular Formula: C24H22F5N5O3S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.14
• IUPAC Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CNc1nc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C24H22F5N5O3S/c1-30-23-32-18(11-20(33-23)14-2-4-15(5-3-14)24(27,28)29)12-31-22(35)21-10-17(26)13-34(21)38(36,37)19-8-6-16(25)7-9-19/h2-9,11,17,21H,10,12-13H2,1H3,(H,31,35)(H,30,32,33)/t17-,21+/m1/s1
• InChIKey: GHLWCNVHSZFICN-UTKZUKDTSA-N
• XLogP: 3.76
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118019663) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CNc1nc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GHLWCNVHSZFICN-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H22F5N5O3S/c1-30-23-32-18(11-20(33-23)14-2-4-15(5-3-14)24(27,28)29)12-31-22(35)21-10-17(26)13-34(21)38(36,37)19-8-6-16(25)7-9-19/h2-9,11,17,21H,10,12-13H2,1H3,(H,31,35)(H,30,32,33)/t17-,21+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).