(3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C20H18F5N5O2S — CID 90404481

About (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90404481) has the molecular formula C20H18F5N5O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
• PubChem CID: 90404481
• Molecular Formula: C20H18F5N5O2S
• Molecular Weight: 487.45 g/mol
• Exact Mass: 487.11
• IUPAC Name: (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
• SMILES: Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(C(F)(F)F)c3)[C@@H](c3ncccc3F)C2)c1
• InChI: InChI=1S/C20H18F5N5O2S/c1-29-10-18(27-11-29)33(31,32)30-8-13(19-16(22)3-2-6-26-19)17(9-30)28-12-4-5-15(21)14(7-12)20(23,24)25/h2-7,10-11,13,17,28H,8-9H2,1H3/t13-,17-/m0/s1
• InChIKey: JRILPRBUJISVLA-GUYCJALGSA-N
• XLogP: 3.38
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?

The IUPAC name of (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90404481) is (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

What is the SMILES notation for (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?

The canonical SMILES for (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(C(F)(F)F)c3)[C@@H](c3ncccc3F)C2)c1.

What is the InChIKey of (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?

The InChIKey is JRILPRBUJISVLA-GUYCJALGSA-N. The full InChI is InChI=1S/C20H18F5N5O2S/c1-29-10-18(27-11-29)33(31,32)30-8-13(19-16(22)3-2-6-26-19)17(9-30)28-12-4-5-15(21)14(7-12)20(23,24)25/h2-7,10-11,13,17,28H,8-9H2,1H3/t13-,17-/m0/s1.

What are the key properties of (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?

(3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 487.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(3-fluoro-2-pyridinyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90404481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).