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

C32H34F3N5O4 — CID 163255618

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

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 (PubChem CID 163255618) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 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.

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
• PubChem CID: 163255618
• Molecular Formula: C32H34F3N5O4
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.26
• 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
• SMILES: 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/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/h8-11,17-20H,12-16H2,1-5H3,(H,38,41)
• InChIKey: HWTKJUSCTFQHOO-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	5.78
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?

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 (CID 163255618) 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.

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?

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 is 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?

The InChIKey is HWTKJUSCTFQHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O4/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/h8-11,17-20H,12-16H2,1-5H3,(H,38,41).

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?

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 has a molecular weight of 609.65 g/mol, XLogP of 5.78, 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 is sourced from PubChem (CID 163255618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).