N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane

C31H36F3N5O2 — CID 144888933

About N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane

N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane (PubChem CID 144888933) has the molecular formula C31H36F3N5O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane.

Molecular Properties

• Compound Name: N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane
• PubChem CID: 144888933
• Molecular Formula: C31H36F3N5O2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.28
• IUPAC Name: N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane
• SMILES: CC.CCN1CCN(Cc2ccc(C(=O)NC3=CC(C#Cc4ccc(C(C)=O)nc4)CC=N3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H30F3N5O2.C2H6/c1-3-36-12-14-37(15-13-36)19-24-8-7-23(17-25(24)29(30,31)32)28(39)35-27-16-21(10-11-33-27)4-5-22-6-9-26(20(2)38)34-18-22;1-2/h6-9,11,16-18,21H,3,10,12-15,19H2,1-2H3,(H,35,39);1-2H3
• InChIKey: VYKRGZBTKXBSCB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 77.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.18
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-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane?

The IUPAC name of N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane (CID 144888933) is N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane.

What is the SMILES notation for N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane?

The canonical SMILES for N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane is CC.CCN1CCN(Cc2ccc(C(=O)NC3=CC(C#Cc4ccc(C(C)=O)nc4)CC=N3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane?

The InChIKey is VYKRGZBTKXBSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2.C2H6/c1-3-36-12-14-37(15-13-36)19-24-8-7-23(17-25(24)29(30,31)32)28(39)35-27-16-21(10-11-33-27)4-5-22-6-9-26(20(2)38)34-18-22;1-2/h6-9,11,16-18,21H,3,10,12-15,19H2,1-2H3,(H,35,39);1-2H3.

What are the key properties of N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane?

N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane has a molecular weight of 567.66 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane is sourced from PubChem (CID 144888933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).