3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide

C20H14F4N6O2 — CID 90445860

IUPAC3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide
SMILESO=C(CC(F)(F)F)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C20H14F4N6O2/c21-13-4-2-1-3-12(13)11-30-16(14-6-8-32-29-14)9-15(28-30)19-25-7-5-17(27-19)26-18(31)10-20(22,23)24/h1-9H,10-11H2,(H,25,26,27,31)
InChIKeyABKULRIQWHQAKQ-UHFFFAOYSA-N
MW446.36 g/mol
LogP4.07
Rot. Bonds6

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

3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide (PubChem CID 90445860) has the molecular formula C20H14F4N6O2 and a molecular weight of 446.36 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]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide
PubChem CID90445860
Molecular FormulaC20H14F4N6O2
Molecular Weight446.36 g/mol
Exact Mass446.11
IUPAC Name3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide
SMILESO=C(CC(F)(F)F)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C20H14F4N6O2/c21-13-4-2-1-3-12(13)11-30-16(14-6-8-32-29-14)9-15(28-30)19-25-7-5-17(27-19)26-18(31)10-20(22,23)24/h1-9H,10-11H2,(H,25,26,27,31)
InChIKeyABKULRIQWHQAKQ-UHFFFAOYSA-N
XLogP4.07
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]pyrimidin-4-yl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide (CID 90445860) is 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]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]pyrimidin-4-yl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide is O=C(CC(F)(F)F)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide?
The InChIKey is ABKULRIQWHQAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6O2/c21-13-4-2-1-3-12(13)11-30-16(14-6-8-32-29-14)9-15(28-30)19-25-7-5-17(27-19)26-18(31)10-20(22,23)24/h1-9H,10-11H2,(H,25,26,27,31).
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]pyrimidin-4-yl]propanamide?
3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide has a molecular weight of 446.36 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 90445860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).