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

C27H26F3N5O2 — CID 163255622

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

N-[4-methyl-3-[2-[3-(methylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255622) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[3-(methylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[2-[3-(methylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 163255622
• Molecular Formula: C27H26F3N5O2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: N-[4-methyl-3-[2-[3-(methylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: CNCC#Cc1cc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc(N2CCOCC2)n1
• InChI: InChI=1S/C27H26F3N5O2/c1-18-5-6-22(34-26(36)19-7-9-32-24(15-19)27(28,29)30)17-23(18)20-14-21(4-3-8-31-2)33-25(16-20)35-10-12-37-13-11-35/h5-7,9,14-17,31H,8,10-13H2,1-2H3,(H,34,36)
• InChIKey: XRFDLRXEGDAGKT-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-[3-(methylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-methyl-3-[2-[3-(methylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255622) is N-[4-methyl-3-[2-[3-(methylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

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

The canonical SMILES for N-[4-methyl-3-[2-[3-(methylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CNCC#Cc1cc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc(N2CCOCC2)n1.

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

The InChIKey is XRFDLRXEGDAGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-18-5-6-22(34-26(36)19-7-9-32-24(15-19)27(28,29)30)17-23(18)20-14-21(4-3-8-31-2)33-25(16-20)35-10-12-37-13-11-35/h5-7,9,14-17,31H,8,10-13H2,1-2H3,(H,34,36).

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

N-[4-methyl-3-[2-[3-(methylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[2-[3-(methylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).