(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane

C27H32F2N10O4 — CID 159170735

About (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane

(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane (PubChem CID 159170735) has the molecular formula C27H32F2N10O4 and a molecular weight of 598.62 g/mol. Its IUPAC name is (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane.

Molecular Properties

• Compound Name: (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane
• PubChem CID: 159170735
• Molecular Formula: C27H32F2N10O4
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.26
• IUPAC Name: (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane
• SMILES: C.CC[C@H]1OC(C#N)(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1C.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C14H16FN5O.C12H12FN5O3.CH4/c1-3-10-8(2)12(15)14(6-16,21-10)11-5-4-9-13(17)18-7-19-20(9)11;13-10-9(20)7(3-19)21-12(10,4-14)8-2-1-6-11(15)16-5-17-18(6)8;/h4-5,7-8,10,12H,3H2,1-2H3,(H2,17,18,19);1-2,5,7,9-10,19-20H,3H2,(H2,15,16,17);1H4/t8-,10-,12-,14?;7-,9-,10-,12+;/m11./s1
• InChIKey: KLQQBLVYBOCODR-LDOLFIGGSA-N
• XLogP: 1.57
• TPSA: 218.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane?

The IUPAC name of (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane (CID 159170735) is (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane.

What is the SMILES notation for (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane?

The canonical SMILES for (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane is C.CC[C@H]1OC(C#N)(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1C.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1F.

What is the InChIKey of (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane?

The InChIKey is KLQQBLVYBOCODR-LDOLFIGGSA-N. The full InChI is InChI=1S/C14H16FN5O.C12H12FN5O3.CH4/c1-3-10-8(2)12(15)14(6-16,21-10)11-5-4-9-13(17)18-7-19-20(9)11;13-10-9(20)7(3-19)21-12(10,4-14)8-2-1-6-11(15)16-5-17-18(6)8;/h4-5,7-8,10,12H,3H2,1-2H3,(H2,17,18,19);1-2,5,7,9-10,19-20H,3H2,(H2,15,16,17);1H4/t8-,10-,12-,14?;7-,9-,10-,12+;/m11./s1.

What are the key properties of (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane?

(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane has a molecular weight of 598.62 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane is sourced from PubChem (CID 159170735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).