tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C22H23F4N5O3 — CID 140738808

About tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 140738808) has the molecular formula C22H23F4N5O3 and a molecular weight of 481.45 g/mol. Its IUPAC name is tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 140738808
• Molecular Formula: C22H23F4N5O3
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.17
• IUPAC Name: tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
• InChI: InChI=1S/C22H23F4N5O3/c1-21(2,3)34-20(33)31-10-12-4-14(12)17(31)18(32)28-6-11-5-16(27-9-15(11)23)13-7-29-19(30-8-13)22(24,25)26/h5,7-9,12,14,17H,4,6,10H2,1-3H3,(H,28,32)/t12-,14-,17?/m0/s1
• InChIKey: ATCZLSZJQJYZQD-SAMGGIJGSA-N
• XLogP: 3.57
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 140738808) is tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.

What is the InChIKey of tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is ATCZLSZJQJYZQD-SAMGGIJGSA-N. The full InChI is InChI=1S/C22H23F4N5O3/c1-21(2,3)34-20(33)31-10-12-4-14(12)17(31)18(32)28-6-11-5-16(27-9-15(11)23)13-7-29-19(30-8-13)22(24,25)26/h5,7-9,12,14,17H,4,6,10H2,1-3H3,(H,28,32)/t12-,14-,17?/m0/s1.

What are the key properties of tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 481.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 140738808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).