5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole

C16H10ClFN4O — CID 172914418

IUPAC5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole
SMILESFc1ccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)cc1
InChIInChI=1S/C16H10ClFN4O/c17-15-13-5-6-22(16(13)20-9-19-15)8-12-7-14(21-23-12)10-1-3-11(18)4-2-10/h1-7,9H,8H2
InChIKeyCYNACOCNHMJSST-UHFFFAOYSA-N
MW328.73 g/mol
LogP3.93
Rot. Bonds3

About 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole

5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole (PubChem CID 172914418) has the molecular formula C16H10ClFN4O and a molecular weight of 328.73 g/mol. Its IUPAC name is 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole
PubChem CID172914418
Molecular FormulaC16H10ClFN4O
Molecular Weight328.73 g/mol
Exact Mass328.05
IUPAC Name5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole
SMILESFc1ccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)cc1
InChIInChI=1S/C16H10ClFN4O/c17-15-13-5-6-22(16(13)20-9-19-15)8-12-7-14(21-23-12)10-1-3-11(18)4-2-10/h1-7,9H,8H2
InChIKeyCYNACOCNHMJSST-UHFFFAOYSA-N
XLogP3.93
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2812530
6-Methyl-2-(3-phenyl-5-isoxazolyl)imidazo[1,2-a]pyridine
CID 2813808
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole
CID 11670647
3-(4-Chlorophenyl)-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25204930
N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide
CID 71453138
3-(2-chloro-6-fluorophenyl)-5-(1-methyl-2-(piperidin-4-yl)-1H-imidazol-5-yl)isoxazole
CID 44580173
3-(2-chloro-6-fluorophenyl)-5-(1-ethyl-2-(piperidin-4-yl)-1H-imidazol-5-yl)isoxazole
CID 44580174
3-(2-chloro-6-fluorophenyl)-5-(2-(4-fluoropiperidin-4-yl)-1-methyl-1H-imidazol-5-yl)isoxazole
CID 44580175
3-(2-chloro-6-fluorophenyl)-5-(1-ethyl-2-(4-fluoropiperidin-4-yl)-1H-imidazol-5-yl)isoxazole
CID 44580290
4-[3-[(2-chloro-6-fluoro-phenyl) methyl]-1H-pyrrolo [2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628414
3-(4-Chlorophenyl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]isoxazole
CID 15986473
3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-6H-imidazo[4,5-d]pyridazin-5-yl]methyl]isoxazole
CID 86575977

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole?
The IUPAC name of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole (CID 172914418) is 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole.
What is the SMILES notation for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole?
The canonical SMILES for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole is Fc1ccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)cc1.
What is the InChIKey of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole?
The InChIKey is CYNACOCNHMJSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O/c17-15-13-5-6-22(16(13)20-9-19-15)8-12-7-14(21-23-12)10-1-3-11(18)4-2-10/h1-7,9H,8H2.
What are the key properties of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole?
5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole has a molecular weight of 328.73 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-fluorophenyl)-1,2-oxazole is sourced from PubChem (CID 172914418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).