(2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde

C24H21F4N5O3S — CID 118019573

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde
SMILESC=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C=O)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N5O3S/c1-16(23(14-34)9-2-10-33(23)37(35,36)20-6-4-18(25)5-7-20)29-13-19-11-21(32-15-31-19)17-3-8-22(30-12-17)24(26,27)28/h3-8,11-12,14-15,29H,1-2,9-10,13H2/t23-/m1/s1
InChIKeyRFXOPXUGFQCZLI-HSZRJFAPSA-N
MW535.52 g/mol
LogP3.72
Rot. Bonds8

About (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde

(2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde (PubChem CID 118019573) has the molecular formula C24H21F4N5O3S and a molecular weight of 535.52 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde
PubChem CID118019573
Molecular FormulaC24H21F4N5O3S
Molecular Weight535.52 g/mol
Exact Mass535.13
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde
SMILESC=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C=O)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N5O3S/c1-16(23(14-34)9-2-10-33(23)37(35,36)20-6-4-18(25)5-7-20)29-13-19-11-21(32-15-31-19)17-3-8-22(30-12-17)24(26,27)28/h3-8,11-12,14-15,29H,1-2,9-10,13H2/t23-/m1/s1
InChIKeyRFXOPXUGFQCZLI-HSZRJFAPSA-N
XLogP3.72
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde (CID 118019573) is (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde is C=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C=O)CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde?
The InChIKey is RFXOPXUGFQCZLI-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21F4N5O3S/c1-16(23(14-34)9-2-10-33(23)37(35,36)20-6-4-18(25)5-7-20)29-13-19-11-21(32-15-31-19)17-3-8-22(30-12-17)24(26,27)28/h3-8,11-12,14-15,29H,1-2,9-10,13H2/t23-/m1/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde?
(2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde has a molecular weight of 535.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-2-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethenyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 118019573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).