tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate

C34H36F3N5O4 — CID 163255637

About tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate (PubChem CID 163255637) has the molecular formula C34H36F3N5O4 and a molecular weight of 635.69 g/mol. Its IUPAC name is tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate
• PubChem CID: 163255637
• Molecular Formula: C34H36F3N5O4
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.27
• IUPAC Name: tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(C(=O)OC(C)(C)C)C2)c(N2CCOCC2)c1
• InChI: InChI=1S/C34H36F3N5O4/c1-22-5-7-26(40-31(43)24-9-11-38-30(18-24)34(35,36)37)19-27(22)25-17-29(41-13-15-45-16-14-41)28(39-20-25)8-6-23-10-12-42(21-23)32(44)46-33(2,3)4/h5,7,9,11,17-20,23H,10,12-16,21H2,1-4H3,(H,40,43)
• InChIKey: IMLVZVRHASPMNL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate (CID 163255637) is tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(C(=O)OC(C)(C)C)C2)c(N2CCOCC2)c1.

What is the InChIKey of tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate?

The InChIKey is IMLVZVRHASPMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O4/c1-22-5-7-26(40-31(43)24-9-11-38-30(18-24)34(35,36)37)19-27(22)25-17-29(41-13-15-45-16-14-41)28(39-20-25)8-6-23-10-12-42(21-23)32(44)46-33(2,3)4/h5,7,9,11,17-20,23H,10,12-16,21H2,1-4H3,(H,40,43).

What are the key properties of tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate has a molecular weight of 635.69 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163255637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).