3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide

C30H28F5N5O2 — CID 164571257

About 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide

3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide (PubChem CID 164571257) has the molecular formula C30H28F5N5O2 and a molecular weight of 585.58 g/mol. Its IUPAC name is 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide
• PubChem CID: 164571257
• Molecular Formula: C30H28F5N5O2
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.22
• IUPAC Name: 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)CC3N2CCN(C)CC2)cc1C#Cc1cnc(N)c(OC(F)(F)F)c1
• InChI: InChI=1S/C30H28F5N5O2/c1-18-3-5-21(14-20(18)6-4-19-13-26(27(36)37-17-19)42-30(33,34)35)28(41)38-22-7-8-23-24(15-22)29(31,32)16-25(23)40-11-9-39(2)10-12-40/h3,5,7-8,13-15,17,25H,9-12,16H2,1-2H3,(H2,36,37)(H,38,41)
• InChIKey: IQSKUCAAINZSKD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide?

The IUPAC name of 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide (CID 164571257) is 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide.

What is the SMILES notation for 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide?

The canonical SMILES for 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)CC3N2CCN(C)CC2)cc1C#Cc1cnc(N)c(OC(F)(F)F)c1.

What is the InChIKey of 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide?

The InChIKey is IQSKUCAAINZSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N5O2/c1-18-3-5-21(14-20(18)6-4-19-13-26(27(36)37-17-19)42-30(33,34)35)28(41)38-22-7-8-23-24(15-22)29(31,32)16-25(23)40-11-9-39(2)10-12-40/h3,5,7-8,13-15,17,25H,9-12,16H2,1-2H3,(H2,36,37)(H,38,41).

What are the key properties of 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide?

3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide has a molecular weight of 585.58 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide is sourced from PubChem (CID 164571257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).