(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide

C20H17F6N5O3S — CID 57335639

About (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 57335639) has the molecular formula C20H17F6N5O3S and a molecular weight of 521.44 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 57335639
• Molecular Formula: C20H17F6N5O3S
• Molecular Weight: 521.44 g/mol
• Exact Mass: 521.10
• IUPAC Name: (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1)C(F)(F)F
• InChI: InChI=1S/C20H17F6N5O3S/c1-11(19(21,22)23)29-18(32)14-8-12(10-31(14)17-6-7-28-16(9-27)30-17)35(33,34)15-5-3-2-4-13(15)20(24,25)26/h2-7,11-12,14H,8,10H2,1H3,(H,29,32)/t11-,12-,14-/m0/s1
• InChIKey: HWGOQDSVHSTDDK-OBJOEFQTSA-N
• XLogP: 2.86
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide (CID 57335639) is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1)C(F)(F)F.

What is the InChIKey of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is HWGOQDSVHSTDDK-OBJOEFQTSA-N. The full InChI is InChI=1S/C20H17F6N5O3S/c1-11(19(21,22)23)29-18(32)14-8-12(10-31(14)17-6-7-28-16(9-27)30-17)35(33,34)15-5-3-2-4-13(15)20(24,25)26/h2-7,11-12,14H,8,10H2,1H3,(H,29,32)/t11-,12-,14-/m0/s1.

What are the key properties of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 521.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57335639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).