(3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol

C25H24F2N4O4 — CID 118061067

IUPAC(3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
SMILESNc1nc(F)nn2c(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3F)ccc12
InChIInChI=1S/C25H24F2N4O4/c26-22-21(34-14-17-9-5-2-6-10-17)19(15-33-13-16-7-3-1-4-8-16)35-25(22,32)20-12-11-18-23(28)29-24(27)30-31(18)20/h1-12,19,21-22,32H,13-15H2,(H2,28,29,30)/t19-,21-,22-,25?/m1/s1
InChIKeyZKBYUISTQQIFFO-ODZZBHCRSA-N
MW482.49 g/mol
LogP3.13
Rot. Bonds8

About (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol

(3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol (PubChem CID 118061067) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol.

Molecular Properties

Compound Name(3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
PubChem CID118061067
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name(3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
SMILESNc1nc(F)nn2c(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3F)ccc12
InChIInChI=1S/C25H24F2N4O4/c26-22-21(34-14-17-9-5-2-6-10-17)19(15-33-13-16-7-3-1-4-8-16)35-25(22,32)20-12-11-18-23(28)29-24(27)30-31(18)20/h1-12,19,21-22,32H,13-15H2,(H2,28,29,30)/t19-,21-,22-,25?/m1/s1
InChIKeyZKBYUISTQQIFFO-ODZZBHCRSA-N
XLogP3.13
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol with MolForge

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Related Compounds

(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
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602
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
(4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 70964644
(3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 155228256
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 135371923
(2R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 175943674
7-[(2R,3R,4R,5R)-2-(methyliminomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134443534
2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 123881018
(3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 155075081
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?
The IUPAC name of (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol (CID 118061067) is (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol.
What is the SMILES notation for (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?
The canonical SMILES for (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol is Nc1nc(F)nn2c(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3F)ccc12.
What is the InChIKey of (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?
The InChIKey is ZKBYUISTQQIFFO-ODZZBHCRSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c26-22-21(34-14-17-9-5-2-6-10-17)19(15-33-13-16-7-3-1-4-8-16)35-25(22,32)20-12-11-18-23(28)29-24(27)30-31(18)20/h1-12,19,21-22,32H,13-15H2,(H2,28,29,30)/t19-,21-,22-,25?/m1/s1.
What are the key properties of (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?
(3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol has a molecular weight of 482.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol is sourced from PubChem (CID 118061067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).