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

C30H28F3N5O3 — CID 163255595

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

N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255595) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-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-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 163255595
• Molecular Formula: C30H28F3N5O3
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-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#CCN2CCCC2=O)c(N2CCOCC2)c1
• InChI: InChI=1S/C30H28F3N5O3/c1-20-6-7-23(36-29(40)21-8-9-34-27(17-21)30(31,32)33)18-24(20)22-16-26(37-12-14-41-15-13-37)25(35-19-22)4-2-10-38-11-3-5-28(38)39/h6-9,16-19H,3,5,10-15H2,1H3,(H,36,40)
• InChIKey: FOKGHUBHRSYYBP-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
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-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-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-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255595) is N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-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-(2-oxopyrrolidin-1-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-(2-oxopyrrolidin-1-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#CCN2CCCC2=O)c(N2CCOCC2)c1.

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

The InChIKey is FOKGHUBHRSYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-20-6-7-23(36-29(40)21-8-9-34-27(17-21)30(31,32)33)18-24(20)22-16-26(37-12-14-41-15-13-37)25(35-19-22)4-2-10-38-11-3-5-28(38)39/h6-9,16-19H,3,5,10-15H2,1H3,(H,36,40).

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

N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(2-oxopyrrolidin-1-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).