2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline

C49H39Cl3N12O4 — CID 158016325

IUPAC2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline
SMILESC.Cn1cc(-c2cc3c(-c4ccc(N)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.O=C(Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN6O2.C16H14N6.C8H4Cl2O2.CH4/c1-30-12-18(11-27-30)17-10-21-22(26-14-28-31(21)13-17)15-4-8-20(9-5-15)29-24(33)23(32)16-2-6-19(25)7-3-16;1-21-8-13(7-19-21)12-6-15-16(18-10-20-22(15)9-12)11-2-4-14(17)5-3-11;9-6-3-1-5(2-4-6)7(11)8(10)12;/h2-14H,1H3,(H,29,33);2-10H,17H2,1H3;1-4H;1H4
InChIKeyFFMXYPPRKJBFQU-UHFFFAOYSA-N
MW966.29 g/mol
LogP9.57
Rot. Bonds9

About 2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline

2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline (PubChem CID 158016325) has the molecular formula C49H39Cl3N12O4 and a molecular weight of 966.29 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline
PubChem CID158016325
Molecular FormulaC49H39Cl3N12O4
Molecular Weight966.29 g/mol
Exact Mass964.23
IUPAC Name2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline
SMILESC.Cn1cc(-c2cc3c(-c4ccc(N)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.O=C(Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN6O2.C16H14N6.C8H4Cl2O2.CH4/c1-30-12-18(11-27-30)17-10-21-22(26-14-28-31(21)13-17)15-4-8-20(9-5-15)29-24(33)23(32)16-2-6-19(25)7-3-16;1-21-8-13(7-19-21)12-6-15-16(18-10-20-22(15)9-12)11-2-4-14(17)5-3-11;9-6-3-1-5(2-4-6)7(11)8(10)12;/h2-14H,1H3,(H,29,33);2-10H,17H2,1H3;1-4H;1H4
InChIKeyFFMXYPPRKJBFQU-UHFFFAOYSA-N
XLogP9.57
TPSA202.35 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.29
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[(3S)-3-[[4-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 153610896
2-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide;N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-3-yl]butanamide;N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]pyrazine-2-carboxamide;N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]pyrimidine-5-carboxamide
CID 160386647
6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide
CID 71155752
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(1-phenylpiperidin-4-yl)pyrazol-3-yl]-1H-indole-2-carboxamide
CID 123782672
4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzamide
CID 126492053
2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
CID 126492057
2-(6-chloro-3-pyridinyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
CID 126492060
(2R)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
CID 126492068
2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
CID 126492069
(2S)-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
CID 126492070
2-amino-2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
CID 126492071
2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
CID 126492081

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline (CID 158016325) is 2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline is C.Cn1cc(-c2cc3c(-c4ccc(N)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.O=C(Cl)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?
The InChIKey is FFMXYPPRKJBFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O2.C16H14N6.C8H4Cl2O2.CH4/c1-30-12-18(11-27-30)17-10-21-22(26-14-28-31(21)13-17)15-4-8-20(9-5-15)29-24(33)23(32)16-2-6-19(25)7-3-16;1-21-8-13(7-19-21)12-6-15-16(18-10-20-22(15)9-12)11-2-4-14(17)5-3-11;9-6-3-1-5(2-4-6)7(11)8(10)12;/h2-14H,1H3,(H,29,33);2-10H,17H2,1H3;1-4H;1H4.
What are the key properties of 2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?
2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline has a molecular weight of 966.29 g/mol, XLogP of 9.57, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide;2-(4-chlorophenyl)-2-oxoacetyl chloride;methane;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline is sourced from PubChem (CID 158016325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).