5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole

C22H18F3N5O — CID 157367657

IUPAC5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole
SMILESCc1ncc(-c2ccc(Cc3nc4n(n3)CCCN4c3ccc(F)c(F)c3)cc2F)o1
InChIInChI=1S/C22H18F3N5O/c1-13-26-12-20(31-13)16-5-3-14(9-18(16)24)10-21-27-22-29(7-2-8-30(22)28-21)15-4-6-17(23)19(25)11-15/h3-6,9,11-12H,2,7-8,10H2,1H3
InChIKeyBJJMUCMPPBYOTJ-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.79
Rot. Bonds4

About 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole

5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole (PubChem CID 157367657) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole
PubChem CID157367657
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole
SMILESCc1ncc(-c2ccc(Cc3nc4n(n3)CCCN4c3ccc(F)c(F)c3)cc2F)o1
InChIInChI=1S/C22H18F3N5O/c1-13-26-12-20(31-13)16-5-3-14(9-18(16)24)10-21-27-22-29(7-2-8-30(22)28-21)15-4-6-17(23)19(25)11-15/h3-6,9,11-12H,2,7-8,10H2,1H3
InChIKeyBJJMUCMPPBYOTJ-UHFFFAOYSA-N
XLogP4.79
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole with MolForge

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Related Compounds

2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 139430688
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 2566986
8-(4-Fluorophenyl)-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine
CID 69674214
5-(5-amino-2-(2,6-difluorobenzyl)-7-(5-methyloxazol-2-yl)-[l,2,4]triazolo[l,5-c]pyrimidin-8-yl)-1-methylpyridin-2(1H)-one
CID 146490674
5-(4-Fluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 4855220
2-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-5-phenyl-1,3-oxazole
CID 53565461
2-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 53570667
5-(4-fluorophenyl)-2-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-oxazole
CID 53593876
2-ethyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53600397
N-[(5-phenyl-1,3-oxazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53600399
2-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-5-phenyl-1,3-oxazole
CID 53601786
N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53613649

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole?
The IUPAC name of 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole (CID 157367657) is 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole is Cc1ncc(-c2ccc(Cc3nc4n(n3)CCCN4c3ccc(F)c(F)c3)cc2F)o1.
What is the InChIKey of 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole?
The InChIKey is BJJMUCMPPBYOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-13-26-12-20(31-13)16-5-3-14(9-18(16)24)10-21-27-22-29(7-2-8-30(22)28-21)15-4-6-17(23)19(25)11-15/h3-6,9,11-12H,2,7-8,10H2,1H3.
What are the key properties of 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole?
5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole has a molecular weight of 425.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-fluorophenyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 157367657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).