2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C44H50Cl2F2N10O5 — CID 157261941

About 2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 157261941) has the molecular formula C44H50Cl2F2N10O5 and a molecular weight of 907.85 g/mol. Its IUPAC name is 2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 157261941
• Molecular Formula: C44H50Cl2F2N10O5
• Molecular Weight: 907.85 g/mol
• Exact Mass: 906.33
• IUPAC Name: 2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CC1CN(Cc2ccc(F)cc2Cl)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C22H25ClFN5O2.C15H21N5O2.C7H4ClFO/c1-13-10-28(11-15-2-3-16(24)8-18(15)23)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;8-7-3-6(9)2-1-5(7)4-10/h2-3,8-9,13-14,17H,4-7,10-12H2,1H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);1-4H
• InChIKey: AXOHOXIROARLNK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 176.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.85
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 157261941) is 2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

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

The canonical SMILES for 2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(F)cc2Cl)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccc(F)cc1Cl.

What is the InChIKey of 2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is AXOHOXIROARLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2.C15H21N5O2.C7H4ClFO/c1-13-10-28(11-15-2-3-16(24)8-18(15)23)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;8-7-3-6(9)2-1-5(7)4-10/h2-3,8-9,13-14,17H,4-7,10-12H2,1H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);1-4H.

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

2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 907.85 g/mol, XLogP of 6.27, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluorobenzaldehyde;2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 157261941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).