5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine

C22H15F5N8O2 — CID 90445885

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)c1nnc(C(F)(F)F)o1
InChIInChI=1S/C22H15F5N8O2/c1-11(20-31-32-21(37-20)22(25,26)27)29-18-14(24)9-28-19(30-18)16-8-17(15-6-7-36-34-15)35(33-16)10-12-4-2-3-5-13(12)23/h2-9,11H,10H2,1H3,(H,28,29,30)/t11-/m1/s1
InChIKeyGLCPZNMQSTWKST-LLVKDONJSA-N
MW518.41 g/mol
LogP4.90
Rot. Bonds7

About 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine (PubChem CID 90445885) has the molecular formula C22H15F5N8O2 and a molecular weight of 518.41 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine
PubChem CID90445885
Molecular FormulaC22H15F5N8O2
Molecular Weight518.41 g/mol
Exact Mass518.12
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)c1nnc(C(F)(F)F)o1
InChIInChI=1S/C22H15F5N8O2/c1-11(20-31-32-21(37-20)22(25,26)27)29-18-14(24)9-28-19(30-18)16-8-17(15-6-7-36-34-15)35(33-16)10-12-4-2-3-5-13(12)23/h2-9,11H,10H2,1H3,(H,28,29,30)/t11-/m1/s1
InChIKeyGLCPZNMQSTWKST-LLVKDONJSA-N
XLogP4.90
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine (CID 90445885) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine is C[C@@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)c1nnc(C(F)(F)F)o1.
What is the InChIKey of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine?
The InChIKey is GLCPZNMQSTWKST-LLVKDONJSA-N. The full InChI is InChI=1S/C22H15F5N8O2/c1-11(20-31-32-21(37-20)22(25,26)27)29-18-14(24)9-28-19(30-18)16-8-17(15-6-7-36-34-15)35(33-16)10-12-4-2-3-5-13(12)23/h2-9,11H,10H2,1H3,(H,28,29,30)/t11-/m1/s1.
What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine?
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine has a molecular weight of 518.41 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 90445885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).