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

C37H33ClF4N8O5 — CID 71093648

IUPAC1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea
SMILESN#Cc1ccc(F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1.N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)c1
InChIInChI=1S/C19H17ClF2N4O3.C18H16F2N4O2/c20-13-8-12(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;19-13-3-1-11(9-21)7-16(13)24-18(25)23-15-4-2-12(8-14(15)20)17-10-22-5-6-26-17/h1-4,7-8,17-18,24H,5-6,10H2,(H2,25,26,27);1-4,7-8,17,22H,5-6,10H2,(H2,23,24,25)/t2*17-/m10/s1
InChIKeyPTOOTORKOQXRMX-QAOGLABXSA-N
MW781.17 g/mol
LogP7.26
Rot. Bonds8

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

1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea (PubChem CID 71093648) has the molecular formula C37H33ClF4N8O5 and a molecular weight of 781.17 g/mol. Its IUPAC name is 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea
PubChem CID71093648
Molecular FormulaC37H33ClF4N8O5
Molecular Weight781.17 g/mol
Exact Mass780.22
IUPAC Name1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea
SMILESN#Cc1ccc(F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1.N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)c1
InChIInChI=1S/C19H17ClF2N4O3.C18H16F2N4O2/c20-13-8-12(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;19-13-3-1-11(9-21)7-16(13)24-18(25)23-15-4-2-12(8-14(15)20)17-10-22-5-6-26-17/h1-4,7-8,17-18,24H,5-6,10H2,(H2,25,26,27);1-4,7-8,17,22H,5-6,10H2,(H2,23,24,25)/t2*17-/m10/s1
InChIKeyPTOOTORKOQXRMX-QAOGLABXSA-N
XLogP7.26
TPSA181.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.17
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea?
The IUPAC name of 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea (CID 71093648) is 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea is N#Cc1ccc(F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1.N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea?
The InChIKey is PTOOTORKOQXRMX-QAOGLABXSA-N. The full InChI is InChI=1S/C19H17ClF2N4O3.C18H16F2N4O2/c20-13-8-12(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;19-13-3-1-11(9-21)7-16(13)24-18(25)23-15-4-2-12(8-14(15)20)17-10-22-5-6-26-17/h1-4,7-8,17-18,24H,5-6,10H2,(H2,25,26,27);1-4,7-8,17,22H,5-6,10H2,(H2,23,24,25)/t2*17-/m10/s1.
What are the key properties of 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea?
1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea has a molecular weight of 781.17 g/mol, XLogP of 7.26, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea is sourced from PubChem (CID 71093648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).