N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide

C18H21N5O6 — CID 170107007

IUPACN-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide
SMILESCC(=O)COCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](C)[C@H]3O)ccc12
InChIInChI=1S/C18H21N5O6/c1-10(25)6-28-7-15(26)22-17-12-3-4-14(23(12)21-9-20-17)18(8-19)16(27)11(2)13(5-24)29-18/h3-4,9,11,13,16,24,27H,5-7H2,1-2H3,(H,20,21,22,26)/t11-,13-,16-,18+/m1/s1
InChIKeyNXFLXSPTOBYXLW-LGQWNILFSA-N
MW403.40 g/mol
LogP-0.62
Rot. Bonds7

About N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide

N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide (PubChem CID 170107007) has the molecular formula C18H21N5O6 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide
PubChem CID170107007
Molecular FormulaC18H21N5O6
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide
SMILESCC(=O)COCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](C)[C@H]3O)ccc12
InChIInChI=1S/C18H21N5O6/c1-10(25)6-28-7-15(26)22-17-12-3-4-14(23(12)21-9-20-17)18(8-19)16(27)11(2)13(5-24)29-18/h3-4,9,11,13,16,24,27H,5-7H2,1-2H3,(H,20,21,22,26)/t11-,13-,16-,18+/m1/s1
InChIKeyNXFLXSPTOBYXLW-LGQWNILFSA-N
XLogP-0.62
TPSA159.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide?
The IUPAC name of N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide (CID 170107007) is N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide.
What is the SMILES notation for N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide?
The canonical SMILES for N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide is CC(=O)COCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](C)[C@H]3O)ccc12.
What is the InChIKey of N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide?
The InChIKey is NXFLXSPTOBYXLW-LGQWNILFSA-N. The full InChI is InChI=1S/C18H21N5O6/c1-10(25)6-28-7-15(26)22-17-12-3-4-14(23(12)21-9-20-17)18(8-19)16(27)11(2)13(5-24)29-18/h3-4,9,11,13,16,24,27H,5-7H2,1-2H3,(H,20,21,22,26)/t11-,13-,16-,18+/m1/s1.
What are the key properties of N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide?
N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide has a molecular weight of 403.40 g/mol, XLogP of -0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide is sourced from PubChem (CID 170107007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).