1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea

C38H34Br2F4N8O6 — CID 89267195

IUPAC1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
SMILESN#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2Br)c1.N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Br)c1
InChIInChI=1S/2C19H17BrF2N4O3/c2*20-13-8-12(17-10-24-5-6-28-17)2-3-14(13)25-19(27)26-15-7-11(9-23)1-4-16(15)29-18(21)22/h2*1-4,7-8,17-18,24H,5-6,10H2,(H2,25,26,27)/t2*17-/m10/s1
InChIKeyROJBATDXUQTIQF-QAOGLABXSA-N
MW934.54 g/mol
LogP8.45
Rot. Bonds10

About 1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea

1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea (PubChem CID 89267195) has the molecular formula C38H34Br2F4N8O6 and a molecular weight of 934.54 g/mol. Its IUPAC name is 1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
PubChem CID89267195
Molecular FormulaC38H34Br2F4N8O6
Molecular Weight934.54 g/mol
Exact Mass932.09
IUPAC Name1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
SMILESN#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2Br)c1.N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Br)c1
InChIInChI=1S/2C19H17BrF2N4O3/c2*20-13-8-12(17-10-24-5-6-28-17)2-3-14(13)25-19(27)26-15-7-11(9-23)1-4-16(15)29-18(21)22/h2*1-4,7-8,17-18,24H,5-6,10H2,(H2,25,26,27)/t2*17-/m10/s1
InChIKeyROJBATDXUQTIQF-QAOGLABXSA-N
XLogP8.45
TPSA190.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.54
LogP ≤ 58.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea (CID 89267195) is 1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea is N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2Br)c1.N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Br)c1.
What is the InChIKey of 1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea?
The InChIKey is ROJBATDXUQTIQF-QAOGLABXSA-N. The full InChI is InChI=1S/2C19H17BrF2N4O3/c2*20-13-8-12(17-10-24-5-6-28-17)2-3-14(13)25-19(27)26-15-7-11(9-23)1-4-16(15)29-18(21)22/h2*1-4,7-8,17-18,24H,5-6,10H2,(H2,25,26,27)/t2*17-/m10/s1.
What are the key properties of 1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea?
1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea has a molecular weight of 934.54 g/mol, XLogP of 8.45, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-[2-bromo-4-[(2R)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea is sourced from PubChem (CID 89267195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).