1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C27H28F4N4O2 — CID 10217978

IUPAC1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESN#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChIInChI=1S/C27H28F4N4O2/c28-23-5-4-19(13-21(23)27(29,30)31)33-25(37)35(11-10-34-9-7-20(36)16-34)24-6-8-26(14-22(24)26)18-3-1-2-17(12-18)15-32/h1-5,12-13,20,22,24,36H,6-11,14,16H2,(H,33,37)/t20-,22-,24-,26-/m1/s1
InChIKeyPGNSWMRBUZTYDX-VAWGVZAWSA-N
MW516.54 g/mol
LogP4.74
Rot. Bonds6

About 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 10217978) has the molecular formula C27H28F4N4O2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
PubChem CID10217978
Molecular FormulaC27H28F4N4O2
Molecular Weight516.54 g/mol
Exact Mass516.21
IUPAC Name1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESN#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChIInChI=1S/C27H28F4N4O2/c28-23-5-4-19(13-21(23)27(29,30)31)33-25(37)35(11-10-34-9-7-20(36)16-34)24-6-8-26(14-22(24)26)18-3-1-2-17(12-18)15-32/h1-5,12-13,20,22,24,36H,6-11,14,16H2,(H,33,37)/t20-,22-,24-,26-/m1/s1
InChIKeyPGNSWMRBUZTYDX-VAWGVZAWSA-N
XLogP4.74
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 10217978) is 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1.
What is the InChIKey of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The InChIKey is PGNSWMRBUZTYDX-VAWGVZAWSA-N. The full InChI is InChI=1S/C27H28F4N4O2/c28-23-5-4-19(13-21(23)27(29,30)31)33-25(37)35(11-10-34-9-7-20(36)16-34)24-6-8-26(14-22(24)26)18-3-1-2-17(12-18)15-32/h1-5,12-13,20,22,24,36H,6-11,14,16H2,(H,33,37)/t20-,22-,24-,26-/m1/s1.
What are the key properties of 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 516.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 10217978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).