(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide

C22H23FN4O3S — CID 90405639

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN4O3S/c1-15-4-3-5-18(10-15)25-22(28)20-12-27(31(29,30)21-13-26(2)14-24-21)11-19(20)16-6-8-17(23)9-7-16/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,25,28)/t19-,20+/m0/s1
InChIKeyPQGNDPDLVMHKPP-VQTJNVASSA-N
MW442.52 g/mol
LogP2.91
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 90405639) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID90405639
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN4O3S/c1-15-4-3-5-18(10-15)25-22(28)20-12-27(31(29,30)21-13-26(2)14-24-21)11-19(20)16-6-8-17(23)9-7-16/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,25,28)/t19-,20+/m0/s1
InChIKeyPQGNDPDLVMHKPP-VQTJNVASSA-N
XLogP2.91
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide (CID 90405639) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide is Cc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccc(F)cc2)c1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is PQGNDPDLVMHKPP-VQTJNVASSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-15-4-3-5-18(10-15)25-22(28)20-12-27(31(29,30)21-13-26(2)14-24-21)11-19(20)16-6-8-17(23)9-7-16/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,25,28)/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 90405639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).