tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate

C33H34F3N5O4 — CID 163255600

About tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate

tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate (PubChem CID 163255600) has the molecular formula C33H34F3N5O4 and a molecular weight of 621.66 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate
• PubChem CID: 163255600
• Molecular Formula: C33H34F3N5O4
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.26
• IUPAC Name: tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC2(NC(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C33H34F3N5O4/c1-21-5-6-24(39-29(42)22-8-12-37-27(18-22)33(34,35)36)20-26(21)23-17-25(38-28(19-23)41-13-15-44-16-14-41)7-9-32(10-11-32)40-30(43)45-31(2,3)4/h5-6,8,12,17-20H,10-11,13-16H2,1-4H3,(H,39,42)(H,40,43)
• InChIKey: VOZWVFNTWZKXIE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
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 N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate (CID 163255600) is tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC2(NC(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)c1.

What is the InChIKey of tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate?

The InChIKey is VOZWVFNTWZKXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O4/c1-21-5-6-24(39-29(42)22-8-12-37-27(18-22)33(34,35)36)20-26(21)23-17-25(38-28(19-23)41-13-15-44-16-14-41)7-9-32(10-11-32)40-30(43)45-31(2,3)4/h5-6,8,12,17-20H,10-11,13-16H2,1-4H3,(H,39,42)(H,40,43).

What are the key properties of tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate?

tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate has a molecular weight of 621.66 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate is sourced from PubChem (CID 163255600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).