Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane

C₃₄H₄₀F₃N₅O₄ — CID 163255617

About Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane

Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane (PubChem CID 163255617) has the molecular formula C₃₄H₄₀F₃N₅O₄ and a molecular weight of 639.72 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane.

Molecular Properties

• Compound Name: Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane
• PubChem CID: 163255617
• Molecular Formula: C₃₄H₄₀F₃N₅O₄
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.30
• IUPAC Name: tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane
• SMILES: CC.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCN(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1
• InChI: InChI=1S/C32H34F3N5O4.C2H6/c1-21-8-9-25(38-29(41)22-10-11-36-27(18-22)32(33,34)35)20-26(21)23-17-24(37-28(19-23)40-13-15-43-16-14-40)7-6-12-39(5)30(42)44-31(2,3)4;1-2/h8-11,17-20H,12-16H2,1-5H3,(H,38,41);1-2H3
• InChIKey: ZXVIWTPWFYSCPE-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	6.80
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 N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane?

The IUPAC name of Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane (CID 163255617) is tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane.

What is the SMILES notation for Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane?

The canonical SMILES for Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane is CC.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCN(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.

What is the InChIKey of Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane?

The InChIKey is ZXVIWTPWFYSCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O4.C2H6/c1-21-8-9-25(38-29(41)22-10-11-36-27(18-22)32(33,34)35)20-26(21)23-17-24(37-28(19-23)40-13-15-43-16-14-40)7-6-12-39(5)30(42)44-31(2,3)4;1-2/h8-11,17-20H,12-16H2,1-5H3,(H,38,41);1-2H3.

What are the key properties of Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane?

Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane has a molecular weight of 639.72 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane is sourced from PubChem (CID 163255617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163255617 — identifiers, structure, computed properties (public domain)

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