3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea

C23H34FN5O2 — CID 52514480

IUPAC3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea
SMILESC[C@@H]1CN([C@@H](C)CNC(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)C[C@@H](C)O1
InChIInChI=1S/C23H34FN5O2/c1-16(29-14-17(2)31-18(3)15-29)13-25-23(30)28(4)10-6-9-21-12-22(27-26-21)19-7-5-8-20(24)11-19/h5,7-8,11-12,16-18H,6,9-10,13-15H2,1-4H3,(H,25,30)(H,26,27)/t16-,17+,18+/m0/s1
InChIKeyKFXROYRXMJTJAA-RCCFBDPRSA-N
MW431.56 g/mol
LogP3.29
Rot. Bonds8

About 3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea

3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea (PubChem CID 52514480) has the molecular formula C23H34FN5O2 and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea.

Molecular Properties

Compound Name3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea
PubChem CID52514480
Molecular FormulaC23H34FN5O2
Molecular Weight431.56 g/mol
Exact Mass431.27
IUPAC Name3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea
SMILESC[C@@H]1CN([C@@H](C)CNC(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)C[C@@H](C)O1
InChIInChI=1S/C23H34FN5O2/c1-16(29-14-17(2)31-18(3)15-29)13-25-23(30)28(4)10-6-9-21-12-22(27-26-21)19-7-5-8-20(24)11-19/h5,7-8,11-12,16-18H,6,9-10,13-15H2,1-4H3,(H,25,30)(H,26,27)/t16-,17+,18+/m0/s1
InChIKeyKFXROYRXMJTJAA-RCCFBDPRSA-N
XLogP3.29
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea?
The IUPAC name of 3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea (CID 52514480) is 3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea.
What is the SMILES notation for 3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea?
The canonical SMILES for 3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea is C[C@@H]1CN([C@@H](C)CNC(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)C[C@@H](C)O1.
What is the InChIKey of 3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea?
The InChIKey is KFXROYRXMJTJAA-RCCFBDPRSA-N. The full InChI is InChI=1S/C23H34FN5O2/c1-16(29-14-17(2)31-18(3)15-29)13-25-23(30)28(4)10-6-9-21-12-22(27-26-21)19-7-5-8-20(24)11-19/h5,7-8,11-12,16-18H,6,9-10,13-15H2,1-4H3,(H,25,30)(H,26,27)/t16-,17+,18+/m0/s1.
What are the key properties of 3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea?
3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea has a molecular weight of 431.56 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea is sourced from PubChem (CID 52514480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).