tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine

C33H31Cl2F7N8O3 — CID 158790233

About tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine

tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine (PubChem CID 158790233) has the molecular formula C33H31Cl2F7N8O3 and a molecular weight of 791.56 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
• PubChem CID: 158790233
• Molecular Formula: C33H31Cl2F7N8O3
• Molecular Weight: 791.56 g/mol
• Exact Mass: 790.18
• IUPAC Name: tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1
• InChI: InChI=1S/C22H23ClF4N4O3.C11H8ClF3N4/c1-21(2,3)34-20(33)31-11-13(24)6-17(31)18(32)5-4-14-7-15(16(23)10-28-14)12-8-29-19(30-9-12)22(25,26)27;12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15/h7-10,13,17H,4-6,11H2,1-3H3;1,3-5H,2,16H2/t13-,17+;/m1./s1
• InChIKey: ISEIXRLPYRCSEE-YNDBEVAQSA-N
• XLogP: 7.73
• TPSA: 149.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.56
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?

The IUPAC name of tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine (CID 158790233) is tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine.

What is the SMILES notation for tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?

The canonical SMILES for tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.

What is the InChIKey of tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?

The InChIKey is ISEIXRLPYRCSEE-YNDBEVAQSA-N. The full InChI is InChI=1S/C22H23ClF4N4O3.C11H8ClF3N4/c1-21(2,3)34-20(33)31-11-13(24)6-17(31)18(32)5-4-14-7-15(16(23)10-28-14)12-8-29-19(30-9-12)22(25,26)27;12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15/h7-10,13,17H,4-6,11H2,1-3H3;1,3-5H,2,16H2/t13-,17+;/m1./s1.

What are the key properties of tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?

tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine has a molecular weight of 791.56 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 158790233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).