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

C18H17FN4O4 — CID 118068864

IUPACN-[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
SMILESO=C(Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)ccc12)c1ccccc1
InChIInChI=1S/C18H17FN4O4/c19-14-15(25)13(8-24)27-16(14)11-6-7-12-17(20-9-21-23(11)12)22-18(26)10-4-2-1-3-5-10/h1-7,9,13-16,24-25H,8H2,(H,20,21,22,26)/t13-,14-,15-,16+/m1/s1
InChIKeyLOLBKUZBDCACDE-FPCVCCKLSA-N
MW372.36 g/mol
LogP1.11
Rot. Bonds4

About 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

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 (PubChem CID 118068864) has the molecular formula C18H17FN4O4 and a molecular weight of 372.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID118068864
Molecular FormulaC18H17FN4O4
Molecular Weight372.36 g/mol
Exact Mass372.12
IUPAC NameN-[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
SMILESO=C(Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)ccc12)c1ccccc1
InChIInChI=1S/C18H17FN4O4/c19-14-15(25)13(8-24)27-16(14)11-6-7-12-17(20-9-21-23(11)12)22-18(26)10-4-2-1-3-5-10/h1-7,9,13-16,24-25H,8H2,(H,20,21,22,26)/t13-,14-,15-,16+/m1/s1
InChIKeyLOLBKUZBDCACDE-FPCVCCKLSA-N
XLogP1.11
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 118068864) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)ccc12)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LOLBKUZBDCACDE-FPCVCCKLSA-N. The full InChI is InChI=1S/C18H17FN4O4/c19-14-15(25)13(8-24)27-16(14)11-6-7-12-17(20-9-21-23(11)12)22-18(26)10-4-2-1-3-5-10/h1-7,9,13-16,24-25H,8H2,(H,20,21,22,26)/t13-,14-,15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 372.36 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118068864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).