3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea

C16H17F2N3O2 — CID 156738014

IUPAC3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
SMILESC[C@H](O)CN(C)C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C16H17F2N3O2/c1-10(22)9-21(2)16(23)20-15-4-3-11(8-19-15)12-5-13(17)7-14(18)6-12/h3-8,10,22H,9H2,1-2H3,(H,19,20,23)/t10-/m0/s1
InChIKeyLXJOAVNJWJJRJV-JTQLQIEISA-N
MW321.33 g/mol
LogP2.87
Rot. Bonds4

About 3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea

3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea (PubChem CID 156738014) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
PubChem CID156738014
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
SMILESC[C@H](O)CN(C)C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C16H17F2N3O2/c1-10(22)9-21(2)16(23)20-15-4-3-11(8-19-15)12-5-13(17)7-14(18)6-12/h3-8,10,22H,9H2,1-2H3,(H,19,20,23)/t10-/m0/s1
InChIKeyLXJOAVNJWJJRJV-JTQLQIEISA-N
XLogP2.87
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The IUPAC name of 3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea (CID 156738014) is 3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea.
What is the SMILES notation for 3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The canonical SMILES for 3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea is C[C@H](O)CN(C)C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1.
What is the InChIKey of 3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The InChIKey is LXJOAVNJWJJRJV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-10(22)9-21(2)16(23)20-15-4-3-11(8-19-15)12-5-13(17)7-14(18)6-12/h3-8,10,22H,9H2,1-2H3,(H,19,20,23)/t10-/m0/s1.
What are the key properties of 3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea has a molecular weight of 321.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea is sourced from PubChem (CID 156738014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).