(4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone

C14H15FN4O2S — CID 155910565

IUPAC(4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C14H15FN4O2S/c1-2-9-11(14(21)19-6-8(15)10(20)7-19)22-13(18-9)12-16-4-3-5-17-12/h3-5,8,10,20H,2,6-7H2,1H3/t8-,10-/m1/s1
InChIKeyATUHWQSSCWWWKK-PSASIEDQSA-N
MW322.37 g/mol
LogP1.32
Rot. Bonds3

About (4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone

(4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 155910565) has the molecular formula C14H15FN4O2S and a molecular weight of 322.37 g/mol. Its IUPAC name is (4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID155910565
Molecular FormulaC14H15FN4O2S
Molecular Weight322.37 g/mol
Exact Mass322.09
IUPAC Name(4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C14H15FN4O2S/c1-2-9-11(14(21)19-6-8(15)10(20)7-19)22-13(18-9)12-16-4-3-5-17-12/h3-5,8,10,20H,2,6-7H2,1H3/t8-,10-/m1/s1
InChIKeyATUHWQSSCWWWKK-PSASIEDQSA-N
XLogP1.32
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone (CID 155910565) is (4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone is CCc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of (4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is ATUHWQSSCWWWKK-PSASIEDQSA-N. The full InChI is InChI=1S/C14H15FN4O2S/c1-2-9-11(14(21)19-6-8(15)10(20)7-19)22-13(18-9)12-16-4-3-5-17-12/h3-5,8,10,20H,2,6-7H2,1H3/t8-,10-/m1/s1.
What are the key properties of (4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone?
(4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 322.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 155910565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).