(2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C34H30FN5O3S — CID 16729132

IUPAC(2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccnc3)N(Cc3cccc(F)c3)C2=O)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C34H30FN5O3S/c35-26-10-4-9-24(19-26)22-40-33(43)31(44-34(40)38-28-11-5-17-36-21-28)25-13-15-27(16-14-25)37-32(42)29-12-6-18-39(29)30(41)20-23-7-2-1-3-8-23/h1-5,7-11,13-17,19,21,29,31H,6,12,18,20,22H2,(H,37,42)/b38-34-/t29-,31?/m0/s1
InChIKeyPIFGPKAYGSVMBL-KVDXVCNPSA-N
MW607.71 g/mol
LogP5.90
Rot. Bonds8

About (2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 16729132) has the molecular formula C34H30FN5O3S and a molecular weight of 607.71 g/mol. Its IUPAC name is (2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID16729132
Molecular FormulaC34H30FN5O3S
Molecular Weight607.71 g/mol
Exact Mass607.21
IUPAC Name(2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccnc3)N(Cc3cccc(F)c3)C2=O)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C34H30FN5O3S/c35-26-10-4-9-24(19-26)22-40-33(43)31(44-34(40)38-28-11-5-17-36-21-28)25-13-15-27(16-14-25)37-32(42)29-12-6-18-39(29)30(41)20-23-7-2-1-3-8-23/h1-5,7-11,13-17,19,21,29,31H,6,12,18,20,22H2,(H,37,42)/b38-34-/t29-,31?/m0/s1
InChIKeyPIFGPKAYGSVMBL-KVDXVCNPSA-N
XLogP5.90
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 16729132) is (2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C2S/C(=N\c3cccnc3)N(Cc3cccc(F)c3)C2=O)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is PIFGPKAYGSVMBL-KVDXVCNPSA-N. The full InChI is InChI=1S/C34H30FN5O3S/c35-26-10-4-9-24(19-26)22-40-33(43)31(44-34(40)38-28-11-5-17-36-21-28)25-13-15-27(16-14-25)37-32(42)29-12-6-18-39(29)30(41)20-23-7-2-1-3-8-23/h1-5,7-11,13-17,19,21,29,31H,6,12,18,20,22H2,(H,37,42)/b38-34-/t29-,31?/m0/s1.
What are the key properties of (2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-[(3-fluorophenyl)methyl]-4-oxo-2-pyridin-3-ylimino-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16729132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).