N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C30H28F3N5O4 — CID 163255680

About N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255680) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 163255680
• Molecular Formula: C30H28F3N5O4
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.21
• IUPAC Name: N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CCN2CCOCC2=O)c(N2CCOCC2)c1
• InChI: InChI=1S/C30H28F3N5O4/c1-20-4-5-23(36-29(40)21-6-7-34-27(16-21)30(31,32)33)17-24(20)22-15-26(37-9-12-41-13-10-37)25(35-18-22)3-2-8-38-11-14-42-19-28(38)39/h4-7,15-18H,8-14,19H2,1H3,(H,36,40)
• InChIKey: ALROADIKZAKDSA-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	3.77
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 N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255680) is N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CCN2CCOCC2=O)c(N2CCOCC2)c1.

What is the InChIKey of N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is ALROADIKZAKDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-20-4-5-23(36-29(40)21-6-7-34-27(16-21)30(31,32)33)17-24(20)22-15-26(37-9-12-41-13-10-37)25(35-18-22)3-2-8-38-11-14-42-19-28(38)39/h4-7,15-18H,8-14,19H2,1H3,(H,36,40).

What are the key properties of N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 579.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).