1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

C26H28Cl2N4O — CID 10238925

IUPAC1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(C23CCC(N(CCN4CCCC4)C(=O)Nc4cc(Cl)cc(Cl)c4)C2C3)c1
InChIInChI=1S/C26H28Cl2N4O/c27-20-13-21(28)15-22(14-20)30-25(33)32(11-10-31-8-1-2-9-31)24-6-7-26(16-23(24)26)19-5-3-4-18(12-19)17-29/h3-5,12-15,23-24H,1-2,6-11,16H2,(H,30,33)
InChIKeyZZNTUEIYDXJFLU-UHFFFAOYSA-N
MW483.44 g/mol
LogP5.92
Rot. Bonds6

About 1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 10238925) has the molecular formula C26H28Cl2N4O and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID10238925
Molecular FormulaC26H28Cl2N4O
Molecular Weight483.44 g/mol
Exact Mass482.16
IUPAC Name1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(C23CCC(N(CCN4CCCC4)C(=O)Nc4cc(Cl)cc(Cl)c4)C2C3)c1
InChIInChI=1S/C26H28Cl2N4O/c27-20-13-21(28)15-22(14-20)30-25(33)32(11-10-31-8-1-2-9-31)24-6-7-26(16-23(24)26)19-5-3-4-18(12-19)17-29/h3-5,12-15,23-24H,1-2,6-11,16H2,(H,30,33)
InChIKeyZZNTUEIYDXJFLU-UHFFFAOYSA-N
XLogP5.92
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 10195667
3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 89246781
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea;1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea;1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-piperidin-1-ylbutyl)urea
CID 157317249
1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 72647165
3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 59681414
1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681231
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 59680975
1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59681155
1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
CID 10195939
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(1-hydroxypropylamino)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 142251235
N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide
CID 91462007
3-(3-chloro-4-fluorophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(3-methoxypyrrolidin-1-yl)ethyl]urea
CID 142251173

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 10238925) is 1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is N#Cc1cccc(C23CCC(N(CCN4CCCC4)C(=O)Nc4cc(Cl)cc(Cl)c4)C2C3)c1.
What is the InChIKey of 1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is ZZNTUEIYDXJFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O/c27-20-13-21(28)15-22(14-20)30-25(33)32(11-10-31-8-1-2-9-31)24-6-7-26(16-23(24)26)19-5-3-4-18(12-19)17-29/h3-5,12-15,23-24H,1-2,6-11,16H2,(H,30,33).
What are the key properties of 1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 483.44 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 10238925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).