2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane

C54H53Cl2N13O2 — CID 158795555

About 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane

2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane (PubChem CID 158795555) has the molecular formula C54H53Cl2N13O2 and a molecular weight of 987.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane
• PubChem CID: 158795555
• Molecular Formula: C54H53Cl2N13O2
• Molecular Weight: 987.01 g/mol
• Exact Mass: 985.38
• IUPAC Name: 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane
• SMILES: CC(C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1.CCC.CN(C)C(C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H24ClN7O.C25H21ClN6O.C3H8/c1-32(2)25(18-4-8-21(27)9-5-18)26(35)31-22-10-6-17(7-11-22)24-23-12-19(15-34(23)30-16-28-24)20-13-29-33(3)14-20;1-16(17-3-7-21(26)8-4-17)25(33)30-22-9-5-18(6-10-22)24-23-11-19(14-32(23)29-15-27-24)20-12-28-31(2)13-20;1-3-2/h4-16,25H,1-3H3,(H,31,35);3-16H,1-2H3,(H,30,33);3H2,1-2H3
• InChIKey: ISUYGFAQBIHIPO-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 157.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.01
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane?

The IUPAC name of 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane (CID 158795555) is 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane.

What is the SMILES notation for 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane?

The canonical SMILES for 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane is CC(C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1.CCC.CN(C)C(C(=O)Nc1ccc(-c2ncnn3cc(-c4cnn(C)c4)cc23)cc1)c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane?

The InChIKey is ISUYGFAQBIHIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O.C25H21ClN6O.C3H8/c1-32(2)25(18-4-8-21(27)9-5-18)26(35)31-22-10-6-17(7-11-22)24-23-12-19(15-34(23)30-16-28-24)20-13-29-33(3)14-20;1-16(17-3-7-21(26)8-4-17)25(33)30-22-9-5-18(6-10-22)24-23-11-19(14-32(23)29-15-27-24)20-12-28-31(2)13-20;1-3-2/h4-16,25H,1-3H3,(H,31,35);3-16H,1-2H3,(H,30,33);3H2,1-2H3.

What are the key properties of 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane?

2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane has a molecular weight of 987.01 g/mol, XLogP of 11.30, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;propane is sourced from PubChem (CID 158795555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).