1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea

C17H14F4N6O — CID 167835640

IUPAC1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea
SMILESC[C@@H](NC(=O)Nc1ccnn1-c1ncccn1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H14F4N6O/c1-10(11-4-2-5-12(14(11)18)17(19,20)21)25-16(28)26-13-6-9-24-27(13)15-22-7-3-8-23-15/h2-10H,1H3,(H2,25,26,28)/t10-/m1/s1
InChIKeySFWYIZSIUIQKOP-SNVBAGLBSA-N
MW394.33 g/mol
LogP3.70
Rot. Bonds4

About 1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea

1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea (PubChem CID 167835640) has the molecular formula C17H14F4N6O and a molecular weight of 394.33 g/mol. Its IUPAC name is 1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea
PubChem CID167835640
Molecular FormulaC17H14F4N6O
Molecular Weight394.33 g/mol
Exact Mass394.12
IUPAC Name1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea
SMILESC[C@@H](NC(=O)Nc1ccnn1-c1ncccn1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H14F4N6O/c1-10(11-4-2-5-12(14(11)18)17(19,20)21)25-16(28)26-13-6-9-24-27(13)15-22-7-3-8-23-15/h2-10H,1H3,(H2,25,26,28)/t10-/m1/s1
InChIKeySFWYIZSIUIQKOP-SNVBAGLBSA-N
XLogP3.70
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea?
The IUPAC name of 1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea (CID 167835640) is 1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea is C[C@@H](NC(=O)Nc1ccnn1-c1ncccn1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea?
The InChIKey is SFWYIZSIUIQKOP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14F4N6O/c1-10(11-4-2-5-12(14(11)18)17(19,20)21)25-16(28)26-13-6-9-24-27(13)15-22-7-3-8-23-15/h2-10H,1H3,(H2,25,26,28)/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea?
1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea has a molecular weight of 394.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(2-pyrimidin-2-ylpyrazol-3-yl)urea is sourced from PubChem (CID 167835640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).