1-[(1S,2S,5S)-5-[2-(aminomethyl)-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

C25H31F4N5O2S — CID 11512221

IUPAC1-[(1S,2S,5S)-5-[2-(aminomethyl)-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
SMILESNCc1ncc([C@]23CC[C@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1
InChIInChI=1S/C25H31F4N5O2S/c26-19-3-2-15(10-17(19)25(27,28)29)32-23(36)34(8-1-7-33-9-5-16(35)14-33)20-4-6-24(11-18(20)24)21-13-31-22(12-30)37-21/h2-3,10,13,16,18,20,35H,1,4-9,11-12,14,30H2,(H,32,36)/t16-,18-,20+,24+/m1/s1
InChIKeyNMYTVJXUWUGBBX-RUSORYGASA-N
MW541.62 g/mol
LogP4.17
Rot. Bonds8

About 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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

1-[(1S,2S,5S)-5-[2-(aminomethyl)-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 (PubChem CID 11512221) has the molecular formula C25H31F4N5O2S and a molecular weight of 541.62 g/mol. Its IUPAC name is 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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.

Molecular Properties

Compound Name1-[(1S,2S,5S)-5-[2-(aminomethyl)-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
PubChem CID11512221
Molecular FormulaC25H31F4N5O2S
Molecular Weight541.62 g/mol
Exact Mass541.21
IUPAC Name1-[(1S,2S,5S)-5-[2-(aminomethyl)-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
SMILESNCc1ncc([C@]23CC[C@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1
InChIInChI=1S/C25H31F4N5O2S/c26-19-3-2-15(10-17(19)25(27,28)29)32-23(36)34(8-1-7-33-9-5-16(35)14-33)20-4-6-24(11-18(20)24)21-13-31-22(12-30)37-21/h2-3,10,13,16,18,20,35H,1,4-9,11-12,14,30H2,(H,32,36)/t16-,18-,20+,24+/m1/s1
InChIKeyNMYTVJXUWUGBBX-RUSORYGASA-N
XLogP4.17
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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?
The IUPAC name of 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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 (CID 11512221) is 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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.
What is the SMILES notation for 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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?
The canonical SMILES for 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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 is NCc1ncc([C@]23CC[C@H](N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)s1.
What is the InChIKey of 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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?
The InChIKey is NMYTVJXUWUGBBX-RUSORYGASA-N. The full InChI is InChI=1S/C25H31F4N5O2S/c26-19-3-2-15(10-17(19)25(27,28)29)32-23(36)34(8-1-7-33-9-5-16(35)14-33)20-4-6-24(11-18(20)24)21-13-31-22(12-30)37-21/h2-3,10,13,16,18,20,35H,1,4-9,11-12,14,30H2,(H,32,36)/t16-,18-,20+,24+/m1/s1.
What are the key properties of 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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?
1-[(1S,2S,5S)-5-[2-(aminomethyl)-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 has a molecular weight of 541.62 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5S)-5-[2-(aminomethyl)-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 is sourced from PubChem (CID 11512221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).