(4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

C17H16F2N2O2S — CID 127722293

IUPAC(4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1scnc1C1CC1)N1CC(O)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O2S/c18-12-4-3-10(5-13(12)19)14-6-11(22)7-21(14)17(23)16-15(9-1-2-9)20-8-24-16/h3-5,8-9,11,14,22H,1-2,6-7H2
InChIKeySQLKECYFYJHWDS-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.25
Rot. Bonds3

About (4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

(4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 127722293) has the molecular formula C17H16F2N2O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is (4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID127722293
Molecular FormulaC17H16F2N2O2S
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name(4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1scnc1C1CC1)N1CC(O)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O2S/c18-12-4-3-10(5-13(12)19)14-6-11(22)7-21(14)17(23)16-15(9-1-2-9)20-8-24-16/h3-5,8-9,11,14,22H,1-2,6-7H2
InChIKeySQLKECYFYJHWDS-UHFFFAOYSA-N
XLogP3.25
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-cyclopropyl-1,2-oxazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 128990135
[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-imidazo[1,2-a]pyrazin-8-ylmethanone
CID 129351327
[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 129346697
[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 129491852
[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 128990111
[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 128985677
2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile
CID 129352349
[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone
CID 129346643
5-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]furan-2-carboxamide
CID 129352473
3-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 129351513
[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 129346048
[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 129346047

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (CID 127722293) is (4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is O=C(c1scnc1C1CC1)N1CC(O)CC1c1ccc(F)c(F)c1.
What is the InChIKey of (4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is SQLKECYFYJHWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2S/c18-12-4-3-10(5-13(12)19)14-6-11(22)7-21(14)17(23)16-15(9-1-2-9)20-8-24-16/h3-5,8-9,11,14,22H,1-2,6-7H2.
What are the key properties of (4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
(4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 350.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,3-thiazol-5-yl)-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 127722293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).