N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide

C31H34F3N7O3S2 — CID 169078456

About N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide

N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide (PubChem CID 169078456) has the molecular formula C31H34F3N7O3S2 and a molecular weight of 673.79 g/mol. Its IUPAC name is N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
• PubChem CID: 169078456
• Molecular Formula: C31H34F3N7O3S2
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.21
• IUPAC Name: N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-c2nc(N3C4CCC3CN(C3CC(F)(F)C3)C4)sc2-c2ccnc(NC3CC4(C3)CS(=O)(=O)C4)n2)c1F
• InChI: InChI=1S/C31H34F3N7O3S2/c1-17(42)36-23-4-2-3-22(25(23)32)26-27(24-7-8-35-28(38-24)37-18-9-30(10-18)15-46(43,44)16-30)45-29(39-26)41-19-5-6-20(41)14-40(13-19)21-11-31(33,34)12-21/h2-4,7-8,18-21H,5-6,9-16H2,1H3,(H,36,42)(H,35,37,38)
• InChIKey: MPVFLBNCMTZKBQ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

The IUPAC name of N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide (CID 169078456) is N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide.

What is the SMILES notation for N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

The canonical SMILES for N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide is CC(=O)Nc1cccc(-c2nc(N3C4CCC3CN(C3CC(F)(F)C3)C4)sc2-c2ccnc(NC3CC4(C3)CS(=O)(=O)C4)n2)c1F.

What is the InChIKey of N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

The InChIKey is MPVFLBNCMTZKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O3S2/c1-17(42)36-23-4-2-3-22(25(23)32)26-27(24-7-8-35-28(38-24)37-18-9-30(10-18)15-46(43,44)16-30)45-29(39-26)41-19-5-6-20(41)14-40(13-19)21-11-31(33,34)12-21/h2-4,7-8,18-21H,5-6,9-16H2,1H3,(H,36,42)(H,35,37,38).

What are the key properties of N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide has a molecular weight of 673.79 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 169078456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).