[(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

C22H19BrF3N5OS — CID 68634995

About [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

[(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (PubChem CID 68634995) has the molecular formula C22H19BrF3N5OS and a molecular weight of 538.39 g/mol. Its IUPAC name is [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 68634995
• Molecular Formula: C22H19BrF3N5OS
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.04
• IUPAC Name: [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNc2ncc(Br)cn2)c(-c2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C22H19BrF3N5OS/c1-11-30-18(19(33-11)12-3-2-4-14(5-12)22(24,25)26)20(32)31-10-13-6-16(13)17(31)9-29-21-27-7-15(23)8-28-21/h2-5,7-8,13,16-17H,6,9-10H2,1H3,(H,27,28,29)/t13-,16-,17+/m0/s1
• InChIKey: DJZBFCOJCFXYHE-RRQGHBQHSA-N
• XLogP: 5.26
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (CID 68634995) is [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNc2ncc(Br)cn2)c(-c2cccc(C(F)(F)F)c2)s1.

What is the InChIKey of [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?

The InChIKey is DJZBFCOJCFXYHE-RRQGHBQHSA-N. The full InChI is InChI=1S/C22H19BrF3N5OS/c1-11-30-18(19(33-11)12-3-2-4-14(5-12)22(24,25)26)20(32)31-10-13-6-16(13)17(31)9-29-21-27-7-15(23)8-28-21/h2-5,7-8,13,16-17H,6,9-10H2,1H3,(H,27,28,29)/t13-,16-,17+/m0/s1.

What are the key properties of [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?

[(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 538.39 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 68634995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).