(2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate

C25H19FN3O3S- — CID 9497188

IUPAC(2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate
SMILESN#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C25H20FN3O3S/c26-18-10-8-16(9-11-18)19-13-21(17-5-2-1-3-6-17)28-24(20(19)14-27)33-15-23(30)29-12-4-7-22(29)25(31)32/h1-3,5-6,8-11,13,22H,4,7,12,15H2,(H,31,32)/p-1/t22-/m1/s1
InChIKeyKPNCBVJRFNNZAY-JOCHJYFZSA-M
MW460.51 g/mol
LogP3.26
Rot. Bonds6

About (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate

(2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 9497188) has the molecular formula C25H19FN3O3S- and a molecular weight of 460.51 g/mol. Its IUPAC name is (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate
PubChem CID9497188
Molecular FormulaC25H19FN3O3S-
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name(2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate
SMILESN#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C25H20FN3O3S/c26-18-10-8-16(9-11-18)19-13-21(17-5-2-1-3-6-17)28-24(20(19)14-27)33-15-23(30)29-12-4-7-22(29)25(31)32/h1-3,5-6,8-11,13,22H,4,7,12,15H2,(H,31,32)/p-1/t22-/m1/s1
InChIKeyKPNCBVJRFNNZAY-JOCHJYFZSA-M
XLogP3.26
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3133404
2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 6984680
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-cyclohexylacetamide
CID 3125700
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 87047555
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide
CID 3128542
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064
6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3613815
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 1405540
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270290
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3104342
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3123147
N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3901390

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate (CID 9497188) is (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate is N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCC[C@@H]1C(=O)[O-].
What is the InChIKey of (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is KPNCBVJRFNNZAY-JOCHJYFZSA-M. The full InChI is InChI=1S/C25H20FN3O3S/c26-18-10-8-16(9-11-18)19-13-21(17-5-2-1-3-6-17)28-24(20(19)14-27)33-15-23(30)29-12-4-7-22(29)25(31)32/h1-3,5-6,8-11,13,22H,4,7,12,15H2,(H,31,32)/p-1/t22-/m1/s1.
What are the key properties of (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate?
(2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[[3-cyano-4-(4-fluorophenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 9497188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).