(2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide

C30H27N3O2S — CID 102024757

IUPAC(2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESC=C1CN(S(=O)c2ccc(C)cc2)[C@@H](c2cccnc2)[C@@H]1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27N3O2S/c1-22-15-17-27(18-16-22)36(35)32-21-23(2)28(29(32)24-10-9-19-31-20-24)30(34)33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-20,28-29H,2,21H2,1H3/t28-,29+,36?/m1/s1
InChIKeyAANIXFPQSLQSQY-IGOVJOMASA-N
MW493.63 g/mol
LogP6.01
Rot. Bonds6

About (2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 102024757) has the molecular formula C30H27N3O2S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID102024757
Molecular FormulaC30H27N3O2S
Molecular Weight493.63 g/mol
Exact Mass493.18
IUPAC Name(2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESC=C1CN(S(=O)c2ccc(C)cc2)[C@@H](c2cccnc2)[C@@H]1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27N3O2S/c1-22-15-17-27(18-16-22)36(35)32-21-23(2)28(29(32)24-10-9-19-31-20-24)30(34)33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-20,28-29H,2,21H2,1H3/t28-,29+,36?/m1/s1
InChIKeyAANIXFPQSLQSQY-IGOVJOMASA-N
XLogP6.01
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 102024757) is (2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide is C=C1CN(S(=O)c2ccc(C)cc2)[C@@H](c2cccnc2)[C@@H]1C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is AANIXFPQSLQSQY-IGOVJOMASA-N. The full InChI is InChI=1S/C30H27N3O2S/c1-22-15-17-27(18-16-22)36(35)32-21-23(2)28(29(32)24-10-9-19-31-20-24)30(34)33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-20,28-29H,2,21H2,1H3/t28-,29+,36?/m1/s1.
What are the key properties of (2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide?
(2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-methylidene-1-(4-methylphenyl)sulfinyl-N,N-diphenyl-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 102024757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).