3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea

C26H28ClFN4O — CID 11655701

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIInChI=1S/C26H28ClFN4O/c27-22-15-20(6-7-23(22)28)30-25(33)32(13-12-31-10-1-2-11-31)24-8-9-26(16-21(24)26)19-5-3-4-18(14-19)17-29/h3-7,14-15,21,24H,1-2,8-13,16H2,(H,30,33)/t21-,24-,26-/m1/s1
InChIKeyWEANTTRJQXQJOS-YMVVMYQSSA-N
MW466.99 g/mol
LogP5.40
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea

3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 11655701) has the molecular formula C26H28ClFN4O and a molecular weight of 466.99 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID11655701
Molecular FormulaC26H28ClFN4O
Molecular Weight466.99 g/mol
Exact Mass466.19
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIInChI=1S/C26H28ClFN4O/c27-22-15-20(6-7-23(22)28)30-25(33)32(13-12-31-10-1-2-11-31)24-8-9-26(16-21(24)26)19-5-3-4-18(14-19)17-29/h3-7,14-15,21,24H,1-2,8-13,16H2,(H,30,33)/t21-,24-,26-/m1/s1
InChIKeyWEANTTRJQXQJOS-YMVVMYQSSA-N
XLogP5.40
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea with MolForge

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Related Compounds

1-(3-Chloro-4-fluorophenyl)-3-(2-(3''-cyanobiphenyl-4-yl)-4-(dimethylamino)butyl)urea
CID 10226765
N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide
CID 10166038
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-piperidin-1-ylethyl)urea
CID 10195637
1-[(1S,2R,5S)-5-(4-Cyano-phenyl)-bicyclo[3.1.0]hex-2-yl]-3-(3,5-dichloro-phenyl)-1-(2-pyrrolidin-1-yl-ethyl)-urea
CID 10195667
3-(3-Chloro-4-fluoro-phenyl)-1-(3''-cyano-biphenyl-4-yl)-1-(2-dimethylamino-ethyl)-urea
CID 10203421
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 10238912
3-(3-Chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea
CID 10301472
3-(3-Chloro-4-fluoro-phenyl)-1-[4-(3-cyano-phenyl)-cyclohex-3-enyl]-1-(2-pyrrolidin-1-yl-ethyl)-urea
CID 10310772
3-(3-Chlorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)urea
CID 11420621
1-((1S,2R,5S)-5-(3-aminophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea
CID 11511671
N-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N''-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[2-(4-methyl-1-piperazinyl)-ethyl]urea
CID 11526592
N-[3-[trans-4-[[[(3-chloro-4-fluorophenyl)amino]carbonyl][3-(4-methyl-1-piperazinyl)propyl]amino]bicyclo[3.1.0]hex-1-yl]-phenyl]acetamide
CID 11584710

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 11655701) is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea is N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is WEANTTRJQXQJOS-YMVVMYQSSA-N. The full InChI is InChI=1S/C26H28ClFN4O/c27-22-15-20(6-7-23(22)28)30-25(33)32(13-12-31-10-1-2-11-31)24-8-9-26(16-21(24)26)19-5-3-4-18(14-19)17-29/h3-7,14-15,21,24H,1-2,8-13,16H2,(H,30,33)/t21-,24-,26-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 466.99 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 11655701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).