(2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide

C18H23FN6O2S — CID 42643633

IUPAC(2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2C[C@@H](F)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C18H23FN6O2S/c1-9-13(11-5-6-21-15(23-11)18(2,3)4)28-16(22-9)24-17(27)25-8-10(19)7-12(25)14(20)26/h5-6,10,12H,7-8H2,1-4H3,(H2,20,26)(H,22,24,27)/t10-,12-/m0/s1
InChIKeyFEEWUGGEKUTKIB-JQWIXIFHSA-N
MW406.49 g/mol
LogP2.64
Rot. Bonds3

About (2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide

(2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide (PubChem CID 42643633) has the molecular formula C18H23FN6O2S and a molecular weight of 406.49 g/mol. Its IUPAC name is (2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide
PubChem CID42643633
Molecular FormulaC18H23FN6O2S
Molecular Weight406.49 g/mol
Exact Mass406.16
IUPAC Name(2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2C[C@@H](F)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1
InChIInChI=1S/C18H23FN6O2S/c1-9-13(11-5-6-21-15(23-11)18(2,3)4)28-16(22-9)24-17(27)25-8-10(19)7-12(25)14(20)26/h5-6,10,12H,7-8H2,1-4H3,(H2,20,26)(H,22,24,27)/t10-,12-/m0/s1
InChIKeyFEEWUGGEKUTKIB-JQWIXIFHSA-N
XLogP2.64
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide (CID 42643633) is (2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2C[C@@H](F)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1.
What is the InChIKey of (2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide?
The InChIKey is FEEWUGGEKUTKIB-JQWIXIFHSA-N. The full InChI is InChI=1S/C18H23FN6O2S/c1-9-13(11-5-6-21-15(23-11)18(2,3)4)28-16(22-9)24-17(27)25-8-10(19)7-12(25)14(20)26/h5-6,10,12H,7-8H2,1-4H3,(H2,20,26)(H,22,24,27)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide?
(2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-fluoropyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42643633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).