N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide

C42H46F2N8O6 — CID 157211707

IUPACN-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
SMILESCC[C@@]1(CO)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1C.CC[C@@]1(CO)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1C
InChIInChI=1S/2C21H23FN4O3/c2*1-3-21(11-27)13(2)17(22)18(29-21)15-9-10-16-19(23-12-24-26(15)16)25-20(28)14-7-5-4-6-8-14/h2*4-10,12-13,17-18,27H,3,11H2,1-2H3,(H,23,24,25,28)/t2*13-,17+,18-,21-/m00/s1
InChIKeyARYQGSNPAWZDIF-YIGFTVACSA-N
MW796.88 g/mol
LogP6.34
Rot. Bonds10

About N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide

N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide (PubChem CID 157211707) has the molecular formula C42H46F2N8O6 and a molecular weight of 796.88 g/mol. Its IUPAC name is N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide.

Molecular Properties

Compound NameN-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
PubChem CID157211707
Molecular FormulaC42H46F2N8O6
Molecular Weight796.88 g/mol
Exact Mass796.35
IUPAC NameN-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
SMILESCC[C@@]1(CO)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1C.CC[C@@]1(CO)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1C
InChIInChI=1S/2C21H23FN4O3/c2*1-3-21(11-27)13(2)17(22)18(29-21)15-9-10-16-19(23-12-24-26(15)16)25-20(28)14-7-5-4-6-8-14/h2*4-10,12-13,17-18,27H,3,11H2,1-2H3,(H,23,24,25,28)/t2*13-,17+,18-,21-/m00/s1
InChIKeyARYQGSNPAWZDIF-YIGFTVACSA-N
XLogP6.34
TPSA177.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide with MolForge

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Related Compounds

N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide
CID 171750960
N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide
CID 171750975
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(3-benzoylphenyl)propanoate
CID 172466152
[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 51033792
[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 51039894
[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 58039282
[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 58039291
4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 59185454
4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 59185482
4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 59185536
[(2R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 68056741
[(2S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 68058228

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?
The IUPAC name of N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide (CID 157211707) is N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide.
What is the SMILES notation for N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?
The canonical SMILES for N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide is CC[C@@]1(CO)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1C.CC[C@@]1(CO)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1C.
What is the InChIKey of N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?
The InChIKey is ARYQGSNPAWZDIF-YIGFTVACSA-N. The full InChI is InChI=1S/2C21H23FN4O3/c2*1-3-21(11-27)13(2)17(22)18(29-21)15-9-10-16-19(23-12-24-26(15)16)25-20(28)14-7-5-4-6-8-14/h2*4-10,12-13,17-18,27H,3,11H2,1-2H3,(H,23,24,25,28)/t2*13-,17+,18-,21-/m00/s1.
What are the key properties of N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?
N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide has a molecular weight of 796.88 g/mol, XLogP of 6.34, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide is sourced from PubChem (CID 157211707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).