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

C55H56Cl2N14O3S — CID 158189220

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

2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane (PubChem CID 158189220) has the molecular formula C55H56Cl2N14O3S and a molecular weight of 1064.12 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]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane.

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]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane
• PubChem CID: 158189220
• Molecular Formula: C55H56Cl2N14O3S
• Molecular Weight: 1064.12 g/mol
• Exact Mass: 1062.38
• 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]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane
• SMILES: C.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(N)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
• InChI: InChI=1S/C29H30ClN7O2S.C25H22ClN7O.CH4/c1-28(2,3)40(39)35-29(4,22-8-10-23(30)11-9-22)27(38)34-24-12-6-19(7-13-24)26-25-14-20(17-37(25)33-18-31-26)21-15-32-36(5)16-21;1-25(27,19-5-7-20(26)8-6-19)24(34)31-21-9-3-16(4-10-21)23-22-11-17(14-33(22)30-15-28-23)18-12-29-32(2)13-18;/h6-18,35H,1-5H3,(H,34,38);3-15H,27H2,1-2H3,(H,31,34);1H4
• InChIKey: FZNNSZRMFPLIEU-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 209.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.12
LogP ≤ 5	10.25
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]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane?

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]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane (CID 158189220) is 2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane.

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]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane?

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]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane is C.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(N)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(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]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane?

The InChIKey is FZNNSZRMFPLIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O2S.C25H22ClN7O.CH4/c1-28(2,3)40(39)35-29(4,22-8-10-23(30)11-9-22)27(38)34-24-12-6-19(7-13-24)26-25-14-20(17-37(25)33-18-31-26)21-15-32-36(5)16-21;1-25(27,19-5-7-20(26)8-6-19)24(34)31-21-9-3-16(4-10-21)23-22-11-17(14-33(22)30-15-28-23)18-12-29-32(2)13-18;/h6-18,35H,1-5H3,(H,34,38);3-15H,27H2,1-2H3,(H,31,34);1H4.

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]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane?

2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane has a molecular weight of 1064.12 g/mol, XLogP of 10.25, 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]propanamide;2-(tert-butylsulfinylamino)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;methane is sourced from PubChem (CID 158189220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).