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

C31H31F2N5O — CID 175489073

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

3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide (PubChem CID 175489073) has the molecular formula C31H31F2N5O and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide
• PubChem CID: 175489073
• Molecular Formula: C31H31F2N5O
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.25
• IUPAC Name: 3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide
• SMILES: CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
• InChI: InChI=1S/C31H31F2N5O/c1-36-12-14-38(15-13-36)29-19-31(32,33)28-18-25(8-9-27(28)29)35-30(39)24-5-2-4-22(16-24)6-7-23-17-26(21-34-20-23)37-10-3-11-37/h2,4-5,8-9,16-18,20-21,29H,3,10-15,19H2,1H3,(H,35,39)/t29-/m0/s1
• InChIKey: GAYZGPGTYYBZNE-LJAQVGFWSA-N
• XLogP: 4.73
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide (CID 175489073) is 3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide.

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

The canonical SMILES for 3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide is CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1.

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

The InChIKey is GAYZGPGTYYBZNE-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31F2N5O/c1-36-12-14-38(15-13-36)29-19-31(32,33)28-18-25(8-9-27(28)29)35-30(39)24-5-2-4-22(16-24)6-7-23-17-26(21-34-20-23)37-10-3-11-37/h2,4-5,8-9,16-18,20-21,29H,3,10-15,19H2,1H3,(H,35,39)/t29-/m0/s1.

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

3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide has a molecular weight of 527.62 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide is sourced from PubChem (CID 175489073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).