5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine

C21H20ClF4N5O3S — CID 90404495

About 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine

5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine (PubChem CID 90404495) has the molecular formula C21H20ClF4N5O3S and a molecular weight of 533.94 g/mol. Its IUPAC name is 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine
• PubChem CID: 90404495
• Molecular Formula: C21H20ClF4N5O3S
• Molecular Weight: 533.94 g/mol
• Exact Mass: 533.09
• IUPAC Name: 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine
• SMILES: Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(OCC(F)(F)F)c(Cl)cn3)[C@@H](c3ccc(F)cc3)C2)c1
• InChI: InChI=1S/C21H20ClF4N5O3S/c1-30-10-20(28-12-30)35(32,33)31-8-15(13-2-4-14(23)5-3-13)17(9-31)29-19-6-18(16(22)7-27-19)34-11-21(24,25)26/h2-7,10,12,15,17H,8-9,11H2,1H3,(H,27,29)/t15-,17+/m1/s1
• InChIKey: HXFAWQJRPUXADU-WBVHZDCISA-N
• XLogP: 3.82
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.94
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine?

The IUPAC name of 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine (CID 90404495) is 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine.

What is the SMILES notation for 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine?

The canonical SMILES for 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(OCC(F)(F)F)c(Cl)cn3)[C@@H](c3ccc(F)cc3)C2)c1.

What is the InChIKey of 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine?

The InChIKey is HXFAWQJRPUXADU-WBVHZDCISA-N. The full InChI is InChI=1S/C21H20ClF4N5O3S/c1-30-10-20(28-12-30)35(32,33)31-8-15(13-2-4-14(23)5-3-13)17(9-31)29-19-6-18(16(22)7-27-19)34-11-21(24,25)26/h2-7,10,12,15,17H,8-9,11H2,1H3,(H,27,29)/t15-,17+/m1/s1.

What are the key properties of 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine?

5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine has a molecular weight of 533.94 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(2,2,2-trifluoroethoxy)pyridin-2-amine is sourced from PubChem (CID 90404495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).