4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C46H52Cl2F4N10O3 — CID 159800134

About 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 159800134) has the molecular formula C46H52Cl2F4N10O3 and a molecular weight of 939.89 g/mol. Its IUPAC name is 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 159800134
• Molecular Formula: C46H52Cl2F4N10O3
• Molecular Weight: 939.89 g/mol
• Exact Mass: 938.35
• IUPAC Name: 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CC1CN(Cc2ccc(Cl)cc2)CC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1.O=Cc1ccc(Cl)cc1
• InChI: InChI=1S/C23H26ClF2N5O.C16H21F2N5O.C7H5ClO/c1-14-11-30(12-15-2-4-17(24)5-3-15)13-18(14)20-28-22(32)19-10-27-21(31(19)29-20)16-6-8-23(25,26)9-7-16;1-9-6-19-7-11(9)13-21-15(24)12-8-20-14(23(12)22-13)10-2-4-16(17,18)5-3-10;8-7-3-1-6(5-9)2-4-7/h2-5,10,14,16,18H,6-9,11-13H2,1H3,(H,28,29,32);8-11,19H,2-7H2,1H3,(H,21,22,24);1-5H
• InChIKey: NJRIAEVQRAOTLV-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 158.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.89
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 159800134) is 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(Cl)cc2)CC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCC(F)(F)CC3)ncc2c(=O)[nH]1.O=Cc1ccc(Cl)cc1.

What is the InChIKey of 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is NJRIAEVQRAOTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5O.C16H21F2N5O.C7H5ClO/c1-14-11-30(12-15-2-4-17(24)5-3-15)13-18(14)20-28-22(32)19-10-27-21(31(19)29-20)16-6-8-23(25,26)9-7-16;1-9-6-19-7-11(9)13-21-15(24)12-8-20-14(23(12)22-13)10-2-4-16(17,18)5-3-10;8-7-3-1-6(5-9)2-4-7/h2-5,10,14,16,18H,6-9,11-13H2,1H3,(H,28,29,32);8-11,19H,2-7H2,1H3,(H,21,22,24);1-5H.

What are the key properties of 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 939.89 g/mol, XLogP of 8.79, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chlorobenzaldehyde;2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 159800134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).