1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea

C25H33F4N5O2S — CID 71108610

About 1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea

1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea (PubChem CID 71108610) has the molecular formula C25H33F4N5O2S and a molecular weight of 543.63 g/mol. Its IUPAC name is 1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea
• PubChem CID: 71108610
• Molecular Formula: C25H33F4N5O2S
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.23
• IUPAC Name: 1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea
• SMILES: NCC1=NCC([C@]23CC(N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)S1
• InChI: InChI=1S/C25H33F4N5O2S/c26-20-3-2-16(9-19(20)25(27,28)29)32-23(36)34(6-1-5-33-7-4-18(35)14-33)17-8-15-10-24(15,11-17)21-13-31-22(12-30)37-21/h2-3,9,15,17-18,21,35H,1,4-8,10-14,30H2,(H,32,36)/t15?,17?,18-,21?,24-/m1/s1
• InChIKey: DPQGHEYFCJNVDY-VFDASIRUSA-N
• XLogP: 3.78
• TPSA: 94.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-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-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea (CID 71108610) is 1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-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-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-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-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea is NCC1=NCC([C@]23CC(N(CCCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)S1.

What is the InChIKey of 1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea?

The InChIKey is DPQGHEYFCJNVDY-VFDASIRUSA-N. The full InChI is InChI=1S/C25H33F4N5O2S/c26-20-3-2-16(9-19(20)25(27,28)29)32-23(36)34(6-1-5-33-7-4-18(35)14-33)17-8-15-10-24(15,11-17)21-13-31-22(12-30)37-21/h2-3,9,15,17-18,21,35H,1,4-8,10-14,30H2,(H,32,36)/t15?,17?,18-,21?,24-/m1/s1.

What are the key properties of 1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea?

1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-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 543.63 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[2-(aminomethyl)-4,5-dihydro-1,3-thiazol-5-yl]-3-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 71108610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).