(2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C23H19F4N5O4S — CID 118008347

IUPAC(2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C[C@@]1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F4N5O4S/c24-16-3-5-18(6-4-16)37(35,36)32-9-1-8-22(32,13-33)21(34)29-12-17-10-19(31-14-30-17)15-2-7-20(28-11-15)23(25,26)27/h2-7,10-11,13-14H,1,8-9,12H2,(H,29,34)/t22-/m1/s1
InChIKeyIUEJYFAIYTUGNG-JOCHJYFZSA-N
MW537.50 g/mol
LogP2.74
Rot. Bonds7

About (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008347) has the molecular formula C23H19F4N5O4S and a molecular weight of 537.50 g/mol. Its IUPAC name is (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008347
Molecular FormulaC23H19F4N5O4S
Molecular Weight537.50 g/mol
Exact Mass537.11
IUPAC Name(2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C[C@@]1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F4N5O4S/c24-16-3-5-18(6-4-16)37(35,36)32-9-1-8-22(32,13-33)21(34)29-12-17-10-19(31-14-30-17)15-2-7-20(28-11-15)23(25,26)27/h2-7,10-11,13-14H,1,8-9,12H2,(H,29,34)/t22-/m1/s1
InChIKeyIUEJYFAIYTUGNG-JOCHJYFZSA-N
XLogP2.74
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118008347) is (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C[C@@]1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IUEJYFAIYTUGNG-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19F4N5O4S/c24-16-3-5-18(6-4-16)37(35,36)32-9-1-8-22(32,13-33)21(34)29-12-17-10-19(31-14-30-17)15-2-7-20(28-11-15)23(25,26)27/h2-7,10-11,13-14H,1,8-9,12H2,(H,29,34)/t22-/m1/s1.
What are the key properties of (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).