1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea

C103H130F16N20O8S4 — CID 162238382

IUPAC1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea
SMILESCN(C)Cc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1.CNCc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1.NCc1cnc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)s1.NCc1ncc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)s1
InChIInChI=1S/C27H35F4N5O2S.C26H33F4N5O2S.2C25H31F4N5O2S/c1-34(2)16-24-32-14-23(39-24)26-8-6-22(20(26)13-26)36(10-3-9-35-11-7-18(37)15-35)25(38)33-17-4-5-21(28)19(12-17)27(29,30)31;1-31-14-23-32-13-22(38-23)25-7-5-21(19(25)12-25)35(9-2-8-34-10-6-17(36)15-34)24(37)33-16-3-4-20(27)18(11-16)26(28,29)30;26-21-2-1-16(10-20(21)25(27,28)29)32-23(36)34(8-7-33-6-4-18(35)14-33)17-3-5-24(11-15(24)9-17)22-31-13-19(12-30)37-22;26-20-2-1-16(10-19(20)25(27,28)29)32-23(36)34(8-7-33-6-4-18(35)14-33)17-3-5-24(11-15(24)9-17)21-13-31-22(12-30)37-21/h4-5,12,14,18,20,22,37H,3,6-11,13,15-16H2,1-2H3,(H,33,38);3-4,11,13,17,19,21,31,36H,2,5-10,12,14-15H2,1H3,(H,33,37);2*1-2,10,13,15,17-18,35H,3-9,11-12,14,30H2,(H,32,36)/t18-,20-,22-,26+;17-,19-,21-,25+;2*15?,17-,18-,24+/m1111/s1
InChIKeyZWJHDIQTPORFRU-USTQWXEJSA-N
MW2208.54 g/mol
LogP17.55
Rot. Bonds32

About 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea

1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea (PubChem CID 162238382) has the molecular formula C103H130F16N20O8S4 and a molecular weight of 2208.54 g/mol. Its IUPAC name is 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea.

Molecular Properties

Compound Name1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea
PubChem CID162238382
Molecular FormulaC103H130F16N20O8S4
Molecular Weight2208.54 g/mol
Exact Mass2206.90
IUPAC Name1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea
SMILESCN(C)Cc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1.CNCc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1.NCc1cnc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)s1.NCc1ncc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)s1
InChIInChI=1S/C27H35F4N5O2S.C26H33F4N5O2S.2C25H31F4N5O2S/c1-34(2)16-24-32-14-23(39-24)26-8-6-22(20(26)13-26)36(10-3-9-35-11-7-18(37)15-35)25(38)33-17-4-5-21(28)19(12-17)27(29,30)31;1-31-14-23-32-13-22(38-23)25-7-5-21(19(25)12-25)35(9-2-8-34-10-6-17(36)15-34)24(37)33-16-3-4-20(27)18(11-16)26(28,29)30;26-21-2-1-16(10-20(21)25(27,28)29)32-23(36)34(8-7-33-6-4-18(35)14-33)17-3-5-24(11-15(24)9-17)22-31-13-19(12-30)37-22;26-20-2-1-16(10-19(20)25(27,28)29)32-23(36)34(8-7-33-6-4-18(35)14-33)17-3-5-24(11-15(24)9-17)21-13-31-22(12-30)37-21/h4-5,12,14,18,20,22,37H,3,6-11,13,15-16H2,1-2H3,(H,33,38);3-4,11,13,17,19,21,31,36H,2,5-10,12,14-15H2,1H3,(H,33,37);2*1-2,10,13,15,17-18,35H,3-9,11-12,14,30H2,(H,32,36)/t18-,20-,22-,26+;17-,19-,21-,25+;2*15?,17-,18-,24+/m1111/s1
InChIKeyZWJHDIQTPORFRU-USTQWXEJSA-N
XLogP17.55
TPSA342.11 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002208.54
LogP ≤ 517.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Analyze 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea?
The IUPAC name of 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea (CID 162238382) is 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea.
What is the SMILES notation for 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea?
The canonical SMILES for 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea is CN(C)Cc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1.CNCc1ncc([C@]23CC[C@@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1.NCc1cnc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)s1.NCc1ncc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)s1.
What is the InChIKey of 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea?
The InChIKey is ZWJHDIQTPORFRU-USTQWXEJSA-N. The full InChI is InChI=1S/C27H35F4N5O2S.C26H33F4N5O2S.2C25H31F4N5O2S/c1-34(2)16-24-32-14-23(39-24)26-8-6-22(20(26)13-26)36(10-3-9-35-11-7-18(37)15-35)25(38)33-17-4-5-21(28)19(12-17)27(29,30)31;1-31-14-23-32-13-22(38-23)25-7-5-21(19(25)12-25)35(9-2-8-34-10-6-17(36)15-34)24(37)33-16-3-4-20(27)18(11-16)26(28,29)30;26-21-2-1-16(10-20(21)25(27,28)29)32-23(36)34(8-7-33-6-4-18(35)14-33)17-3-5-24(11-15(24)9-17)22-31-13-19(12-30)37-22;26-20-2-1-16(10-19(20)25(27,28)29)32-23(36)34(8-7-33-6-4-18(35)14-33)17-3-5-24(11-15(24)9-17)21-13-31-22(12-30)37-21/h4-5,12,14,18,20,22,37H,3,6-11,13,15-16H2,1-2H3,(H,33,38);3-4,11,13,17,19,21,31,36H,2,5-10,12,14-15H2,1H3,(H,33,37);2*1-2,10,13,15,17-18,35H,3-9,11-12,14,30H2,(H,32,36)/t18-,20-,22-,26+;17-,19-,21-,25+;2*15?,17-,18-,24+/m1111/s1.
What are the key properties of 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea?
1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea has a molecular weight of 2208.54 g/mol, XLogP of 17.55, 32 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-6-[2-(aminomethyl)-1,3-thiazol-5-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(3R,6S)-6-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;1-[(1S,2R,5S)-5-[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea;3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-1-[(1S,2R,5S)-5-[2-(methylaminomethyl)-1,3-thiazol-5-yl]-2-bicyclo[3.1.0]hexanyl]urea is sourced from PubChem (CID 162238382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).