5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C34H35FN4O5 — CID 59148208

IUPAC5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCONc1ncnn2c([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@]3(C)OCc3ccccc3)cc(F)c12
InChIInChI=1S/C34H35FN4O5/c1-34(43-21-26-16-10-5-11-17-26)31(28-18-27(35)30-33(38-40-2)36-23-37-39(28)30)44-29(22-41-19-24-12-6-3-7-13-24)32(34)42-20-25-14-8-4-9-15-25/h3-18,23,29,31-32H,19-22H2,1-2H3,(H,36,37,38)/t29-,31+,32-,34+/m1/s1
InChIKeyJQCJTEORPOIJAF-HBBIUGOWSA-N
MW598.68 g/mol
LogP6.06
Rot. Bonds13

About 5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 59148208) has the molecular formula C34H35FN4O5 and a molecular weight of 598.68 g/mol. Its IUPAC name is 5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID59148208
Molecular FormulaC34H35FN4O5
Molecular Weight598.68 g/mol
Exact Mass598.26
IUPAC Name5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCONc1ncnn2c([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@]3(C)OCc3ccccc3)cc(F)c12
InChIInChI=1S/C34H35FN4O5/c1-34(43-21-26-16-10-5-11-17-26)31(28-18-27(35)30-33(38-40-2)36-23-37-39(28)30)44-29(22-41-19-24-12-6-3-7-13-24)32(34)42-20-25-14-8-4-9-15-25/h3-18,23,29,31-32H,19-22H2,1-2H3,(H,36,37,38)/t29-,31+,32-,34+/m1/s1
InChIKeyJQCJTEORPOIJAF-HBBIUGOWSA-N
XLogP6.06
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 59148208) is 5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CONc1ncnn2c([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@]3(C)OCc3ccccc3)cc(F)c12.
What is the InChIKey of 5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JQCJTEORPOIJAF-HBBIUGOWSA-N. The full InChI is InChI=1S/C34H35FN4O5/c1-34(43-21-26-16-10-5-11-17-26)31(28-18-27(35)30-33(38-40-2)36-23-37-39(28)30)44-29(22-41-19-24-12-6-3-7-13-24)32(34)42-20-25-14-8-4-9-15-25/h3-18,23,29,31-32H,19-22H2,1-2H3,(H,36,37,38)/t29-,31+,32-,34+/m1/s1.
What are the key properties of 5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 598.68 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 59148208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).