7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine

C26H26FN3O3 — CID 163997566

IUPAC7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ncnn2c(C3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3F)ccc12
InChIInChI=1S/C26H26FN3O3/c1-18-21-12-13-22(30(21)29-17-28-18)25-24(27)26(32-15-20-10-6-3-7-11-20)23(33-25)16-31-14-19-8-4-2-5-9-19/h2-13,17,23-26H,14-16H2,1H3/t23-,24+,25?,26-/m1/s1
InChIKeyUGBNYBWOSVCMAB-BTUDYTORSA-N
MW447.51 g/mol
LogP4.62
Rot. Bonds8

About 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine

7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 163997566) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID163997566
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ncnn2c(C3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3F)ccc12
InChIInChI=1S/C26H26FN3O3/c1-18-21-12-13-22(30(21)29-17-28-18)25-24(27)26(32-15-20-10-6-3-7-11-20)23(33-25)16-31-14-19-8-4-2-5-9-19/h2-13,17,23-26H,14-16H2,1H3/t23-,24+,25?,26-/m1/s1
InChIKeyUGBNYBWOSVCMAB-BTUDYTORSA-N
XLogP4.62
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R,5R)-3-fluoro-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 130316791
2-chloro-7-[(3R,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 167132890
7-[(2S,3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 71745547
(3R,4R,5R)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 126693162
(2S,3R,4R,5S)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 118336610
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
4-methylsulfanyl-7-[5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
CID 145263724
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 170560367
2,5,6-trichloro-1-[(2R,3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]benzimidazole
CID 73345261
7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-N-cyclopentylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 142613244
7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166038451

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine (CID 163997566) is 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine is Cc1ncnn2c(C3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3F)ccc12.
What is the InChIKey of 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is UGBNYBWOSVCMAB-BTUDYTORSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-18-21-12-13-22(30(21)29-17-28-18)25-24(27)26(32-15-20-10-6-3-7-11-20)23(33-25)16-31-14-19-8-4-2-5-9-19/h2-13,17,23-26H,14-16H2,1H3/t23-,24+,25?,26-/m1/s1.
What are the key properties of 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 447.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 163997566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).