(3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide

C22H22FIN6O3S — CID 89453012

IUPAC(3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)NCCF)C[C@H]4I)n23)cc1
InChIInChI=1S/C22H22FIN6O3S/c1-14-2-4-15(5-3-14)34(32,33)29-9-6-18-21(29)27-11-20-26-10-19(30(18)20)16-12-28(13-17(16)24)22(31)25-8-7-23/h2-6,9-11,16-17H,7-8,12-13H2,1H3,(H,25,31)/t16-,17+/m0/s1
InChIKeyXAZAFKUQNGYLND-DLBZAZTESA-N
MW596.43 g/mol
LogP3.11
Rot. Bonds5

About (3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide

(3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide (PubChem CID 89453012) has the molecular formula C22H22FIN6O3S and a molecular weight of 596.43 g/mol. Its IUPAC name is (3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide
PubChem CID89453012
Molecular FormulaC22H22FIN6O3S
Molecular Weight596.43 g/mol
Exact Mass596.05
IUPAC Name(3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)NCCF)C[C@H]4I)n23)cc1
InChIInChI=1S/C22H22FIN6O3S/c1-14-2-4-15(5-3-14)34(32,33)29-9-6-18-21(29)27-11-20-26-10-19(30(18)20)16-12-28(13-17(16)24)22(31)25-8-7-23/h2-6,9-11,16-17H,7-8,12-13H2,1H3,(H,25,31)/t16-,17+/m0/s1
InChIKeyXAZAFKUQNGYLND-DLBZAZTESA-N
XLogP3.11
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide (CID 89453012) is (3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)NCCF)C[C@H]4I)n23)cc1.
What is the InChIKey of (3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide?
The InChIKey is XAZAFKUQNGYLND-DLBZAZTESA-N. The full InChI is InChI=1S/C22H22FIN6O3S/c1-14-2-4-15(5-3-14)34(32,33)29-9-6-18-21(29)27-11-20-26-10-19(30(18)20)16-12-28(13-17(16)24)22(31)25-8-7-23/h2-6,9-11,16-17H,7-8,12-13H2,1H3,(H,25,31)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide?
(3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide has a molecular weight of 596.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 89453012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).