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

C19H14FN7O — CID 155513224

IUPAC3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole
SMILESFc1ccc(-c2cc(Cn3cc(Cn4ccc5cncnc54)nn3)on2)cc1
InChIInChI=1S/C19H14FN7O/c20-15-3-1-13(2-4-15)18-7-17(28-24-18)11-27-10-16(23-25-27)9-26-6-5-14-8-21-12-22-19(14)26/h1-8,10,12H,9,11H2
InChIKeyPRMIXBAJWVYEKA-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.91
Rot. Bonds5

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

3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole (PubChem CID 155513224) has the molecular formula C19H14FN7O and a molecular weight of 375.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole
PubChem CID155513224
Molecular FormulaC19H14FN7O
Molecular Weight375.37 g/mol
Exact Mass375.12
IUPAC Name3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole
SMILESFc1ccc(-c2cc(Cn3cc(Cn4ccc5cncnc54)nn3)on2)cc1
InChIInChI=1S/C19H14FN7O/c20-15-3-1-13(2-4-15)18-7-17(28-24-18)11-27-10-16(23-25-27)9-26-6-5-14-8-21-12-22-19(14)26/h1-8,10,12H,9,11H2
InChIKeyPRMIXBAJWVYEKA-UHFFFAOYSA-N
XLogP2.91
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-4-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 67388111
4-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 67388758
1-[2-(3-amino-benzo[d]isoxazol-5-yl)-5-trifluoromethyl-2H-pyrazol-3-yl]-2-[4-(2-dimethylaminomethyl-imidazol-1-yl)-phenyl]-ethanone
CID 44446642
7-Ethyl-2-(3-phenyl-5-isoxazolyl)imidazo[1,2-a]pyridine
CID 2812530
6-Methyl-2-(3-phenyl-5-isoxazolyl)imidazo[1,2-a]pyridine
CID 2813808
3,5-Dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011485
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole
CID 11670647
8-(1-((5-phenylisoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
CID 22266771
8-(1-((5-phenylisoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 22266775
5-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 25138344
3-(4-Chlorophenyl)-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25204930
2-(2,3-Difluoro-phenyl)-5-[3-(4-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 46848900

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole (CID 155513224) is 3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole is Fc1ccc(-c2cc(Cn3cc(Cn4ccc5cncnc54)nn3)on2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is PRMIXBAJWVYEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7O/c20-15-3-1-13(2-4-15)18-7-17(28-24-18)11-27-10-16(23-25-27)9-26-6-5-14-8-21-12-22-19(14)26/h1-8,10,12H,9,11H2.
What are the key properties of 3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole?
3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 375.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 155513224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).