(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide

C23H23FN6O3S2 — CID 58215397

IUPAC(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
SMILESC[C@H](C(=O)N[C@H]1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C1)n1ccc2c(F)cccc21
InChIInChI=1S/C23H23FN6O3S2/c1-15(30-12-10-19-20(24)3-2-4-21(19)30)22(31)27-16-9-11-29(13-16)17-5-7-18(8-6-17)35(32,33)28-23-25-14-26-34-23/h2-8,10,12,14-16H,9,11,13H2,1H3,(H,27,31)(H,25,26,28)/t15-,16+/m1/s1
InChIKeyFAGWBFKGHOVFQV-CVEARBPZSA-N
MW514.61 g/mol
LogP3.39
Rot. Bonds7

About (2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide

(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide (PubChem CID 58215397) has the molecular formula C23H23FN6O3S2 and a molecular weight of 514.61 g/mol. Its IUPAC name is (2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
PubChem CID58215397
Molecular FormulaC23H23FN6O3S2
Molecular Weight514.61 g/mol
Exact Mass514.13
IUPAC Name(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
SMILESC[C@H](C(=O)N[C@H]1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C1)n1ccc2c(F)cccc21
InChIInChI=1S/C23H23FN6O3S2/c1-15(30-12-10-19-20(24)3-2-4-21(19)30)22(31)27-16-9-11-29(13-16)17-5-7-18(8-6-17)35(32,33)28-23-25-14-26-34-23/h2-8,10,12,14-16H,9,11,13H2,1H3,(H,27,31)(H,25,26,28)/t15-,16+/m1/s1
InChIKeyFAGWBFKGHOVFQV-CVEARBPZSA-N
XLogP3.39
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide?
The IUPAC name of (2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide (CID 58215397) is (2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for (2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for (2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide is C[C@H](C(=O)N[C@H]1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C1)n1ccc2c(F)cccc21.
What is the InChIKey of (2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide?
The InChIKey is FAGWBFKGHOVFQV-CVEARBPZSA-N. The full InChI is InChI=1S/C23H23FN6O3S2/c1-15(30-12-10-19-20(24)3-2-4-21(19)30)22(31)27-16-9-11-29(13-16)17-5-7-18(8-6-17)35(32,33)28-23-25-14-26-34-23/h2-8,10,12,14-16H,9,11,13H2,1H3,(H,27,31)(H,25,26,28)/t15-,16+/m1/s1.
What are the key properties of (2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide?
(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide has a molecular weight of 514.61 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 58215397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).