3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide

C25H20F7N7O4 — CID 90445842

IUPAC3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide
SMILESO=C(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N1CCOCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H20F7N7O4/c26-15-4-2-1-3-14(15)13-39-18(16-5-8-43-37-16)11-17(36-39)20-33-12-19(38-6-9-42-10-7-38)21(34-20)35-22(40)23(41,24(27,28)29)25(30,31)32/h1-5,8,11-12,41H,6-7,9-10,13H2,(H,33,34,35,40)
InChIKeyHGBUXLXTTYWDFR-UHFFFAOYSA-N
MW615.47 g/mol
LogP3.81
Rot. Bonds7

About 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide

3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide (PubChem CID 90445842) has the molecular formula C25H20F7N7O4 and a molecular weight of 615.47 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide
PubChem CID90445842
Molecular FormulaC25H20F7N7O4
Molecular Weight615.47 g/mol
Exact Mass615.15
IUPAC Name3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide
SMILESO=C(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N1CCOCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H20F7N7O4/c26-15-4-2-1-3-14(15)13-39-18(16-5-8-43-37-16)11-17(36-39)20-33-12-19(38-6-9-42-10-7-38)21(34-20)35-22(40)23(41,24(27,28)29)25(30,31)32/h1-5,8,11-12,41H,6-7,9-10,13H2,(H,33,34,35,40)
InChIKeyHGBUXLXTTYWDFR-UHFFFAOYSA-N
XLogP3.81
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide (CID 90445842) is 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide is O=C(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N1CCOCC1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide?
The InChIKey is HGBUXLXTTYWDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N7O4/c26-15-4-2-1-3-14(15)13-39-18(16-5-8-43-37-16)11-17(36-39)20-33-12-19(38-6-9-42-10-7-38)21(34-20)35-22(40)23(41,24(27,28)29)25(30,31)32/h1-5,8,11-12,41H,6-7,9-10,13H2,(H,33,34,35,40).
What are the key properties of 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide?
3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide has a molecular weight of 615.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-morpholin-4-ylpyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 90445842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).