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

C32H34ClF2N5O — CID 175489105

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

4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide (PubChem CID 175489105) has the molecular formula C32H34ClF2N5O and a molecular weight of 578.11 g/mol. Its IUPAC name is 4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide
• PubChem CID: 175489105
• Molecular Formula: C32H34ClF2N5O
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.24
• IUPAC Name: 4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide
• SMILES: CCN(CC)c1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)CC4N3CCN(C)CC3)ccc2Cl)c1
• InChI: InChI=1S/C32H34ClF2N5O/c1-4-39(5-2)26-16-22(20-36-21-26)6-7-23-17-24(8-11-29(23)33)31(41)37-25-9-10-27-28(18-25)32(34,35)19-30(27)40-14-12-38(3)13-15-40/h8-11,16-18,20-21,30H,4-5,12-15,19H2,1-3H3,(H,37,41)
• InChIKey: CNVSOEJMKVYJBP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	6.02
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 4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide?

The IUPAC name of 4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide (CID 175489105) is 4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide.

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

The canonical SMILES for 4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide is CCN(CC)c1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)CC4N3CCN(C)CC3)ccc2Cl)c1.

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

The InChIKey is CNVSOEJMKVYJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF2N5O/c1-4-39(5-2)26-16-22(20-36-21-26)6-7-23-17-24(8-11-29(23)33)31(41)37-25-9-10-27-28(18-25)32(34,35)19-30(27)40-14-12-38(3)13-15-40/h8-11,16-18,20-21,30H,4-5,12-15,19H2,1-3H3,(H,37,41).

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

4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide has a molecular weight of 578.11 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide is sourced from PubChem (CID 175489105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).