(3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one

C26H25FN4O3S — CID 175724383

IUPAC(3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one
SMILESCSc1ncnn2c(C3C(=O)[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3F)cnc12
InChIInChI=1S/C26H25FN4O3S/c1-35-26-25-28-12-20(31(25)30-16-29-26)21-22(27)24(34-14-18-10-6-3-7-11-18)19(23(21)32)15-33-13-17-8-4-2-5-9-17/h2-12,16,19,21-22,24H,13-15H2,1H3/t19-,21?,22-,24+/m0/s1
InChIKeyYOVRINFUFSANFS-FIQIYMRGSA-N
MW492.58 g/mol
LogP4.27
Rot. Bonds9

About (3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one

(3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one (PubChem CID 175724383) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is (3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one
PubChem CID175724383
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name(3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one
SMILESCSc1ncnn2c(C3C(=O)[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3F)cnc12
InChIInChI=1S/C26H25FN4O3S/c1-35-26-25-28-12-20(31(25)30-16-29-26)21-22(27)24(34-14-18-10-6-3-7-11-18)19(23(21)32)15-33-13-17-8-4-2-5-9-17/h2-12,16,19,21-22,24H,13-15H2,1H3/t19-,21?,22-,24+/m0/s1
InChIKeyYOVRINFUFSANFS-FIQIYMRGSA-N
XLogP4.27
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2S,3S,5S)-3-fluoro-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylsulfanylimidazo[2,1-f][1,2,4]triazine
CID 155222822
2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 123881018
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
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
4-methylsulfanyl-7-[5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
CID 145263724
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-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
CID 163997566
(2R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 175943674
4-chloro-7-[(2R,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
CID 144588953
4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
CID 91333885
7-[(3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166673154
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one?
The IUPAC name of (3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one (CID 175724383) is (3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one.
What is the SMILES notation for (3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one?
The canonical SMILES for (3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one is CSc1ncnn2c(C3C(=O)[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3F)cnc12.
What is the InChIKey of (3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one?
The InChIKey is YOVRINFUFSANFS-FIQIYMRGSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-35-26-25-28-12-20(31(25)30-16-29-26)21-22(27)24(34-14-18-10-6-3-7-11-18)19(23(21)32)15-33-13-17-8-4-2-5-9-17/h2-12,16,19,21-22,24H,13-15H2,1H3/t19-,21?,22-,24+/m0/s1.
What are the key properties of (3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one?
(3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one has a molecular weight of 492.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-fluoro-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)cyclopentan-1-one is sourced from PubChem (CID 175724383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).