(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile

C34H32FN5O4 — CID 138472802

IUPAC(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@](CF)(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H32FN5O4/c35-21-33(23-41-18-25-10-4-1-5-11-25)30(42-19-26-12-6-2-7-13-26)31(43-20-27-14-8-3-9-15-27)34(22-36,44-33)29-17-16-28-32(37)38-24-39-40(28)29/h1-17,24,30-31H,18-21,23H2,(H2,37,38,39)/t30-,31+,33+,34-/m0/s1
InChIKeyVQMBOFPITGHJDB-CWGTVQHUSA-N
MW593.66 g/mol
LogP5.16
Rot. Bonds12

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile (PubChem CID 138472802) has the molecular formula C34H32FN5O4 and a molecular weight of 593.66 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
PubChem CID138472802
Molecular FormulaC34H32FN5O4
Molecular Weight593.66 g/mol
Exact Mass593.24
IUPAC Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@](CF)(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H32FN5O4/c35-21-33(23-41-18-25-10-4-1-5-11-25)30(42-19-26-12-6-2-7-13-26)31(43-20-27-14-8-3-9-15-27)34(22-36,44-33)29-17-16-28-32(37)38-24-39-40(28)29/h1-17,24,30-31H,18-21,23H2,(H2,37,38,39)/t30-,31+,33+,34-/m0/s1
InChIKeyVQMBOFPITGHJDB-CWGTVQHUSA-N
XLogP5.16
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile (CID 138472802) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile is N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@](CF)(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile?
The InChIKey is VQMBOFPITGHJDB-CWGTVQHUSA-N. The full InChI is InChI=1S/C34H32FN5O4/c35-21-33(23-41-18-25-10-4-1-5-11-25)30(42-19-26-12-6-2-7-13-26)31(43-20-27-14-8-3-9-15-27)34(22-36,44-33)29-17-16-28-32(37)38-24-39-40(28)29/h1-17,24,30-31H,18-21,23H2,(H2,37,38,39)/t30-,31+,33+,34-/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile?
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile has a molecular weight of 593.66 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 138472802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).