(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide

C22H21F4N5O3S — CID 90405795

About (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 90405795) has the molecular formula C22H21F4N5O3S and a molecular weight of 511.50 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide
• PubChem CID: 90405795
• Molecular Formula: C22H21F4N5O3S
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.13
• IUPAC Name: (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide
• SMILES: Cn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cc(C(F)(F)F)ccn3)[C@H](c3ccc(F)cc3)C2)c1
• InChI: InChI=1S/C22H21F4N5O3S/c1-30-12-20(29-13-30)35(33,34)31-10-18(14-2-4-16(23)5-3-14)19(11-31)21(32)28-9-17-8-15(6-7-27-17)22(24,25)26/h2-8,12-13,18-19H,9-11H2,1H3,(H,28,32)/t18-,19+/m0/s1
• InChIKey: GARVJILQZLEPIR-RBUKOAKNSA-N
• XLogP: 2.69
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide (CID 90405795) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cc(C(F)(F)F)ccn3)[C@H](c3ccc(F)cc3)C2)c1.

What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide?

The InChIKey is GARVJILQZLEPIR-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21F4N5O3S/c1-30-12-20(29-13-30)35(33,34)31-10-18(14-2-4-16(23)5-3-14)19(11-31)21(32)28-9-17-8-15(6-7-27-17)22(24,25)26/h2-8,12-13,18-19H,9-11H2,1H3,(H,28,32)/t18-,19+/m0/s1.

What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide?

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 511.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90405795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).