tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide

C26H34F3N5O3 — CID 145136444

About tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide

tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide (PubChem CID 145136444) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide.

Molecular Properties

• Compound Name: tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
• PubChem CID: 145136444
• Molecular Formula: C26H34F3N5O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.26
• IUPAC Name: tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
• SMILES: CC1CCC(C)N1C(=O)OC(C)(C)C.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C1CC1
• InChI: InChI=1S/C15H13F3N4O.C11H21NO2/c16-15(17,18)14-21-5-11(6-22-14)13-3-10(4-19-8-23)12(7-20-13)9-1-2-9;1-8-6-7-9(2)12(8)10(13)14-11(3,4)5/h3,5-9H,1-2,4H2,(H,19,23);8-9H,6-7H2,1-5H3
• InChIKey: ZBIAMWXRMBBSFO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?

The IUPAC name of tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide (CID 145136444) is tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide.

What is the SMILES notation for tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?

The canonical SMILES for tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide is CC1CCC(C)N1C(=O)OC(C)(C)C.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C1CC1.

What is the InChIKey of tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?

The InChIKey is ZBIAMWXRMBBSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O.C11H21NO2/c16-15(17,18)14-21-5-11(6-22-14)13-3-10(4-19-8-23)12(7-20-13)9-1-2-9;1-8-6-7-9(2)12(8)10(13)14-11(3,4)5/h3,5-9H,1-2,4H2,(H,19,23);8-9H,6-7H2,1-5H3.

What are the key properties of tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?

tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide has a molecular weight of 521.58 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide is sourced from PubChem (CID 145136444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).