3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea

C24H31FN4O3 — CID 52504290

IUPAC3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2F)C[C@H](C)O1
InChIInChI=1S/C24H31FN4O3/c1-17-13-28(14-18(2)32-17)23-8-7-20(11-22(23)25)27-24(30)29(16-21-6-4-10-31-21)15-19-5-3-9-26-12-19/h3,5,7-9,11-12,17-18,21H,4,6,10,13-16H2,1-2H3,(H,27,30)/t17-,18+,21-/m0/s1
InChIKeyXKESFJMTYGBTKX-UEXGIBASSA-N
MW442.54 g/mol
LogP4.05
Rot. Bonds6

About 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea

3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 52504290) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
PubChem CID52504290
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
SMILESC[C@@H]1CN(c2ccc(NC(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2F)C[C@H](C)O1
InChIInChI=1S/C24H31FN4O3/c1-17-13-28(14-18(2)32-17)23-8-7-20(11-22(23)25)27-24(30)29(16-21-6-4-10-31-21)15-19-5-3-9-26-12-19/h3,5,7-9,11-12,17-18,21H,4,6,10,13-16H2,1-2H3,(H,27,30)/t17-,18+,21-/m0/s1
InChIKeyXKESFJMTYGBTKX-UEXGIBASSA-N
XLogP4.05
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254
1-[[(2R)-oxolan-2-yl]methyl]-3-(6-piperidin-1-yl-3-pyridinyl)-1-(pyridin-3-ylmethyl)urea
CID 52518364
3-[6-(4-fluorophenoxy)-3-pyridinyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55835045
N-cyclopropyl-3-[[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]amino]benzamide
CID 55834532
(2R)-N-[3-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 95153329
(2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 95153327
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 51119090
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 52518354
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
3-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 47065691
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 100859036
3-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 71873267

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea (CID 52504290) is 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea is C[C@@H]1CN(c2ccc(NC(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2F)C[C@H](C)O1.
What is the InChIKey of 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is XKESFJMTYGBTKX-UEXGIBASSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-17-13-28(14-18(2)32-17)23-8-7-20(11-22(23)25)27-24(30)29(16-21-6-4-10-31-21)15-19-5-3-9-26-12-19/h3,5,7-9,11-12,17-18,21H,4,6,10,13-16H2,1-2H3,(H,27,30)/t17-,18+,21-/m0/s1.
What are the key properties of 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea?
3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 442.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 52504290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).