(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C25H22ClFIN3O4S — CID 51031602

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3F)CC2)CC1
InChIInChI=1S/C25H22ClFIN3O4S/c26-18-3-1-2-4-21(18)36(34,35)16-12-20(22(32)30-24(14-29)7-8-24)31(13-16)23(33)25(9-10-25)17-6-5-15(28)11-19(17)27/h1-6,11,16,20H,7-10,12-13H2,(H,30,32)/t16-,20+/m1/s1
InChIKeyNLFFQMNSKGRRRW-UZLBHIALSA-N
MW641.89 g/mol
LogP3.73
Rot. Bonds6

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 51031602) has the molecular formula C25H22ClFIN3O4S and a molecular weight of 641.89 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID51031602
Molecular FormulaC25H22ClFIN3O4S
Molecular Weight641.89 g/mol
Exact Mass641.00
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3F)CC2)CC1
InChIInChI=1S/C25H22ClFIN3O4S/c26-18-3-1-2-4-21(18)36(34,35)16-12-20(22(32)30-24(14-29)7-8-24)31(13-16)23(33)25(9-10-25)17-6-5-15(28)11-19(17)27/h1-6,11,16,20H,7-10,12-13H2,(H,30,32)/t16-,20+/m1/s1
InChIKeyNLFFQMNSKGRRRW-UZLBHIALSA-N
XLogP3.73
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.89
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 51031602) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3F)CC2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is NLFFQMNSKGRRRW-UZLBHIALSA-N. The full InChI is InChI=1S/C25H22ClFIN3O4S/c26-18-3-1-2-4-21(18)36(34,35)16-12-20(22(32)30-24(14-29)7-8-24)31(13-16)23(33)25(9-10-25)17-6-5-15(28)11-19(17)27/h1-6,11,16,20H,7-10,12-13H2,(H,30,32)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 641.89 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51031602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).