1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde

C90H104F6N12O11 — CID 159950734

About 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde

1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde (PubChem CID 159950734) has the molecular formula C90H104F6N12O11 and a molecular weight of 1643.88 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde
• PubChem CID: 159950734
• Molecular Formula: C90H104F6N12O11
• Molecular Weight: 1643.88 g/mol
• Exact Mass: 1642.79
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde
• SMILES: COc1cc2c(cc1N1CCN(C)CC1)C/C(=C\c1cccnc1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1cccnc1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1cncc(C(C)(C)O)c1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CCC2=O.O=C(C(F)(F)F)C(F)(F)F.O=Cc1cccnc1
• InChI: InChI=1S/C24H31N3O3.C21H25N3O2.C21H23N3O2.C15H20N2O2.C6H5NO.C3F6O/c1-24(2,29)19-10-16(14-25-15-19)9-18-11-17-12-21(27-7-5-26(3)6-8-27)22(30-4)13-20(17)23(18)28;2*1-23-6-8-24(9-7-23)19-12-16-11-17(10-15-4-3-5-22-14-15)21(25)18(16)13-20(19)26-2;1-16-5-7-17(8-6-16)13-9-11-3-4-14(18)12(11)10-15(13)19-2;8-5-6-2-1-3-7-4-6;4-2(5,6)1(10)3(7,8)9/h10,12-15,18,29H,5-9,11H2,1-4H3;3-5,12-14,17H,6-11H2,1-2H3;3-5,10,12-14H,6-9,11H2,1-2H3;9-10H,3-8H2,1-2H3;1-5H;/b;;17-10+
• InChIKey: OCBQZBXUGPVCSQ-POWUUYMNSA-N
• XLogP: 11.92
• TPSA: 237.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.88
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde (CID 159950734) is 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde is COc1cc2c(cc1N1CCN(C)CC1)C/C(=C\c1cccnc1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1cccnc1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1cncc(C(C)(C)O)c1)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CCC2=O.O=C(C(F)(F)F)C(F)(F)F.O=Cc1cccnc1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde?

The InChIKey is OCBQZBXUGPVCSQ-POWUUYMNSA-N. The full InChI is InChI=1S/C24H31N3O3.C21H25N3O2.C21H23N3O2.C15H20N2O2.C6H5NO.C3F6O/c1-24(2,29)19-10-16(14-25-15-19)9-18-11-17-12-21(27-7-5-26(3)6-8-27)22(30-4)13-20(17)23(18)28;2*1-23-6-8-24(9-7-23)19-12-16-11-17(10-15-4-3-5-22-14-15)21(25)18(16)13-20(19)26-2;1-16-5-7-17(8-6-16)13-9-11-3-4-14(18)12(11)10-15(13)19-2;8-5-6-2-1-3-7-4-6;4-2(5,6)1(10)3(7,8)9/h10,12-15,18,29H,5-9,11H2,1-4H3;3-5,12-14,17H,6-11H2,1-2H3;3-5,10,12-14H,6-9,11H2,1-2H3;9-10H,3-8H2,1-2H3;1-5H;/b;;17-10+;;;.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde?

1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde has a molecular weight of 1643.88 g/mol, XLogP of 11.92, 15 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-one;2-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-(4-methylpiperazin-1-yl)-2-(pyridin-3-ylmethylidene)-3H-inden-1-one;pyridine-3-carbaldehyde is sourced from PubChem (CID 159950734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).