N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide

C32H32F3N5O2 — CID 175489093

About N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide

N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide (PubChem CID 175489093) has the molecular formula C32H32F3N5O2 and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide
• PubChem CID: 175489093
• Molecular Formula: C32H32F3N5O2
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.25
• IUPAC Name: N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide
• SMILES: CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
• InChI: InChI=1S/C32H32F3N5O2/c1-38-8-10-40(11-9-38)30-19-32(34,35)28-18-25(5-6-27(28)30)37-31(41)24-4-7-29(33)23(17-24)3-2-22-16-26(21-36-20-22)39-12-14-42-15-13-39/h4-7,16-18,20-21,30H,8-15,19H2,1H3,(H,37,41)/t30-/m0/s1
• InChIKey: AZOXWOCICFEBCQ-PMERELPUSA-N
• XLogP: 4.49
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	4.49
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-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide?

The IUPAC name of N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide (CID 175489093) is N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide.

What is the SMILES notation for N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide?

The canonical SMILES for N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide is CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1.

What is the InChIKey of N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide?

The InChIKey is AZOXWOCICFEBCQ-PMERELPUSA-N. The full InChI is InChI=1S/C32H32F3N5O2/c1-38-8-10-40(11-9-38)30-19-32(34,35)28-18-25(5-6-27(28)30)37-31(41)24-4-7-29(33)23(17-24)3-2-22-16-26(21-36-20-22)39-12-14-42-15-13-39/h4-7,16-18,20-21,30H,8-15,19H2,1H3,(H,37,41)/t30-/m0/s1.

What are the key properties of N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide?

N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide has a molecular weight of 575.64 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide is sourced from PubChem (CID 175489093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).