2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride

C52H49Cl3N14O3S — CID 158521620

About 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride

2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride (PubChem CID 158521620) has the molecular formula C52H49Cl3N14O3S and a molecular weight of 1056.48 g/mol. Its IUPAC name is 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride
• PubChem CID: 158521620
• Molecular Formula: C52H49Cl3N14O3S
• Molecular Weight: 1056.48 g/mol
• Exact Mass: 1054.29
• IUPAC Name: 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride
• SMILES: Cl.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(N)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
• InChI: InChI=1S/C28H28ClN7O2S.C24H20ClN7O.ClH/c1-28(2,3)39(38)34-26(19-5-9-22(29)10-6-19)27(37)33-23-11-7-18(8-12-23)25-24-13-20(16-36(24)32-17-30-25)21-14-31-35(4)15-21;1-31-12-18(11-28-31)17-10-21-23(27-14-29-32(21)13-17)16-4-8-20(9-5-16)30-24(33)22(26)15-2-6-19(25)7-3-15;/h5-17,26,34H,1-4H3,(H,33,37);2-14,22H,26H2,1H3,(H,30,33);1H
• InChIKey: DVYPSWOTFIVRHL-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 209.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.48
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride?

The IUPAC name of 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride (CID 158521620) is 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride.

What is the SMILES notation for 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride?

The canonical SMILES for 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride is Cl.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(N)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.

What is the InChIKey of 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride?

The InChIKey is DVYPSWOTFIVRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2S.C24H20ClN7O.ClH/c1-28(2,3)39(38)34-26(19-5-9-22(29)10-6-19)27(37)33-23-11-7-18(8-12-23)25-24-13-20(16-36(24)32-17-30-25)21-14-31-35(4)15-21;1-31-12-18(11-28-31)17-10-21-23(27-14-29-32(21)13-17)16-4-8-20(9-5-16)30-24(33)22(26)15-2-6-19(25)7-3-15;/h5-17,26,34H,1-4H3,(H,33,37);2-14,22H,26H2,1H3,(H,30,33);1H.

What are the key properties of 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride?

2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride has a molecular weight of 1056.48 g/mol, XLogP of 9.69, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 158521620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).