benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide

C54H57ClN8O6 — CID 160898072

IUPACbenzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
SMILESCC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.O=C(Cl)c1ccccc1
InChIInChI=1S/C27H28N4O3.C20H24N4O2.C7H5ClO/c1-3-23-18(2)24(33-16-19-10-6-4-7-11-19)25(34-23)21-14-15-22-26(28-17-29-31(21)22)30-27(32)20-12-8-5-9-13-20;1-3-17-13(2)18(25-11-14-7-5-4-6-8-14)19(26-17)15-9-10-16-20(21)22-12-23-24(15)16;8-7(9)6-4-2-1-3-5-6/h4-15,17-18,23-25H,3,16H2,1-2H3,(H,28,29,30,32);4-10,12-13,17-19H,3,11H2,1-2H3,(H2,21,22,23);1-5H/t18-,23-,24-,25+;13-,17-,18-,19+;/m11./s1
InChIKeySPDFFKRIVADOKI-LDVRMVNNSA-N
MW949.55 g/mol
LogP10.50
Rot. Bonds13

About benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide

benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide (PubChem CID 160898072) has the molecular formula C54H57ClN8O6 and a molecular weight of 949.55 g/mol. Its IUPAC name is benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide.

Molecular Properties

Compound Namebenzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
PubChem CID160898072
Molecular FormulaC54H57ClN8O6
Molecular Weight949.55 g/mol
Exact Mass948.41
IUPAC Namebenzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
SMILESCC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.O=C(Cl)c1ccccc1
InChIInChI=1S/C27H28N4O3.C20H24N4O2.C7H5ClO/c1-3-23-18(2)24(33-16-19-10-6-4-7-11-19)25(34-23)21-14-15-22-26(28-17-29-31(21)22)30-27(32)20-12-8-5-9-13-20;1-3-17-13(2)18(25-11-14-7-5-4-6-8-14)19(26-17)15-9-10-16-20(21)22-12-23-24(15)16;8-7(9)6-4-2-1-3-5-6/h4-15,17-18,23-25H,3,16H2,1-2H3,(H,28,29,30,32);4-10,12-13,17-19H,3,11H2,1-2H3,(H2,21,22,23);1-5H/t18-,23-,24-,25+;13-,17-,18-,19+;/m11./s1
InChIKeySPDFFKRIVADOKI-LDVRMVNNSA-N
XLogP10.50
TPSA169.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.55
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide with MolForge

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Related Compounds

N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 160515027
N-[7-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 126585080
3-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]imidazo[1,2-a]pyrazin-8-amine
CID 158971550
formonitrile;N-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 166531570
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyloxolane-3,4-diol
CID 118409921
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;7-[(2S,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 162190085
[(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 171569347
7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166038451
[(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 167258698
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzyl carbonate
CID 170401268
7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
CID 163997566
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;ethane
CID 169174536

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?
The IUPAC name of benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide (CID 160898072) is benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide.
What is the SMILES notation for benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?
The canonical SMILES for benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide is CC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?
The InChIKey is SPDFFKRIVADOKI-LDVRMVNNSA-N. The full InChI is InChI=1S/C27H28N4O3.C20H24N4O2.C7H5ClO/c1-3-23-18(2)24(33-16-19-10-6-4-7-11-19)25(34-23)21-14-15-22-26(28-17-29-31(21)22)30-27(32)20-12-8-5-9-13-20;1-3-17-13(2)18(25-11-14-7-5-4-6-8-14)19(26-17)15-9-10-16-20(21)22-12-23-24(15)16;8-7(9)6-4-2-1-3-5-6/h4-15,17-18,23-25H,3,16H2,1-2H3,(H,28,29,30,32);4-10,12-13,17-19H,3,11H2,1-2H3,(H2,21,22,23);1-5H/t18-,23-,24-,25+;13-,17-,18-,19+;/m11./s1.
What are the key properties of benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?
benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide has a molecular weight of 949.55 g/mol, XLogP of 10.50, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[7-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide is sourced from PubChem (CID 160898072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).