5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde

C62H57F3N12O8S2 — CID 158048019

IUPAC5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde
SMILESCOc1ccc(COc2ncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)cc2S(=O)(=O)NC(C)(C)C)cc1.NS(=O)(=O)c1cc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c[nH]c1=O.O=CC(F)(F)F
InChIInChI=1S/C36H36N6O4S.C24H20N6O3S.C2HF3O/c1-36(2,3)41-47(43,44)31-21-28(23-38-35(31)46-24-26-15-17-29(45-4)18-16-26)33-39-34(37-22-25-11-7-5-8-12-25)32-30(19-20-42(32)40-33)27-13-9-6-10-14-27;25-34(32,33)20-13-18(15-27-24(20)31)22-28-23(26-14-16-7-3-1-4-8-16)21-19(11-12-30(21)29-22)17-9-5-2-6-10-17;3-2(4,5)1-6/h5-21,23,41H,22,24H2,1-4H3,(H,37,39,40);1-13,15H,14H2,(H,27,31)(H2,25,32,33)(H,26,28,29);1H
InChIKeyFJDMERWFHCAXAH-UHFFFAOYSA-N
MW1219.34 g/mol
LogP10.49
Rot. Bonds17

About 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158048019) has the molecular formula C62H57F3N12O8S2 and a molecular weight of 1219.34 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde
PubChem CID158048019
Molecular FormulaC62H57F3N12O8S2
Molecular Weight1219.34 g/mol
Exact Mass1218.38
IUPAC Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde
SMILESCOc1ccc(COc2ncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)cc2S(=O)(=O)NC(C)(C)C)cc1.NS(=O)(=O)c1cc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c[nH]c1=O.O=CC(F)(F)F
InChIInChI=1S/C36H36N6O4S.C24H20N6O3S.C2HF3O/c1-36(2,3)41-47(43,44)31-21-28(23-38-35(31)46-24-26-15-17-29(45-4)18-16-26)33-39-34(37-22-25-11-7-5-8-12-25)32-30(19-20-42(32)40-33)27-13-9-6-10-14-27;25-34(32,33)20-13-18(15-27-24(20)31)22-28-23(26-14-16-7-3-1-4-8-16)21-19(11-12-30(21)29-22)17-9-5-2-6-10-17;3-2(4,5)1-6/h5-21,23,41H,22,24H2,1-4H3,(H,37,39,40);1-13,15H,14H2,(H,27,31)(H2,25,32,33)(H,26,28,29);1H
InChIKeyFJDMERWFHCAXAH-UHFFFAOYSA-N
XLogP10.49
TPSA272.05 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.34
LogP ≤ 510.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 161161793
N-(tert-Butyl)-2-isopropoxy-5-(5-phenyl-4-((pyridin-2-ylmethyl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide
CID 90386266
5-(4-(Benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-N-(tert-butyl)-2-((4-methoxybenzyl)oxy)pyridine-3-sulfonamide
CID 90386419
N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 144706573
5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-tert-butyl-2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;methane
CID 157223957
N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide;N-tert-butyl-2-propan-2-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 157662269
5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide
CID 159167176
5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide;N-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfonyl]acetamide;N-benzyl-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-benzyl-2-(2-methyl-4-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 159689614

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde (CID 158048019) is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde is COc1ccc(COc2ncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)cc2S(=O)(=O)NC(C)(C)C)cc1.NS(=O)(=O)c1cc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c[nH]c1=O.O=CC(F)(F)F.
What is the InChIKey of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is FJDMERWFHCAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O4S.C24H20N6O3S.C2HF3O/c1-36(2,3)41-47(43,44)31-21-28(23-38-35(31)46-24-26-15-17-29(45-4)18-16-26)33-39-34(37-22-25-11-7-5-8-12-25)32-30(19-20-42(32)40-33)27-13-9-6-10-14-27;25-34(32,33)20-13-18(15-27-24(20)31)22-28-23(26-14-16-7-3-1-4-8-16)21-19(11-12-30(21)29-22)17-9-5-2-6-10-17;3-2(4,5)1-6/h5-21,23,41H,22,24H2,1-4H3,(H,37,39,40);1-13,15H,14H2,(H,27,31)(H2,25,32,33)(H,26,28,29);1H.
What are the key properties of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde?
5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1219.34 g/mol, XLogP of 10.49, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-[(4-methoxyphenyl)methoxy]pyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-oxo-1H-pyridine-3-sulfonamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158048019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).