1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea

C15H15F3N4O2 — CID 139017648

IUPAC1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea
SMILESC[C@@H](CO)NC(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C15H15F3N4O2/c1-9(8-23)21-14(24)22-13-7-19-12(6-20-13)10-3-2-4-11(5-10)15(16,17)18/h2-7,9,23H,8H2,1H3,(H2,20,21,22,24)/t9-/m0/s1
InChIKeyMRTVQKZYYUXSDD-VIFPVBQESA-N
MW340.31 g/mol
LogP2.66
Rot. Bonds4

About 1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea

1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea (PubChem CID 139017648) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea
PubChem CID139017648
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea
SMILESC[C@@H](CO)NC(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C15H15F3N4O2/c1-9(8-23)21-14(24)22-13-7-19-12(6-20-13)10-3-2-4-11(5-10)15(16,17)18/h2-7,9,23H,8H2,1H3,(H2,20,21,22,24)/t9-/m0/s1
InChIKeyMRTVQKZYYUXSDD-VIFPVBQESA-N
XLogP2.66
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea?
The IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea (CID 139017648) is 1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea is C[C@@H](CO)NC(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea?
The InChIKey is MRTVQKZYYUXSDD-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-9(8-23)21-14(24)22-13-7-19-12(6-20-13)10-3-2-4-11(5-10)15(16,17)18/h2-7,9,23H,8H2,1H3,(H2,20,21,22,24)/t9-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea?
1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea has a molecular weight of 340.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxypropan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]urea is sourced from PubChem (CID 139017648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).