[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate

C37H41F2N11O11 — CID 167155768

IUPAC[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate
SMILESN#C[C@@]1(c2cc(F)c3c(N)ncnn23)O[C@H](COC(=O)C2CCN(Cc3nc(N)c4c(F)cc([C@]5(C#N)O[C@H](COC(=O)C6CCOCC6)[C@@H](O)[C@H]5O)n4n3)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H41F2N11O11/c38-19-9-23(49-26(19)32(42)44-16-45-49)36(14-40)30(53)28(51)21(60-36)12-58-34(55)17-1-5-48(6-2-17)11-25-46-33(43)27-20(39)10-24(50(27)47-25)37(15-41)31(54)29(52)22(61-37)13-59-35(56)18-3-7-57-8-4-18/h9-10,16-18,21-22,28-31,51-54H,1-8,11-13H2,(H2,42,44,45)(H2,43,46,47)/t21-,22-,28-,29-,30-,31-,36+,37+/m1/s1
InChIKeyAZXXVMYPIUTPKH-GXGOQHHQSA-N
MW853.80 g/mol
LogP-1.68
Rot. Bonds10

About [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate

[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 167155768) has the molecular formula C37H41F2N11O11 and a molecular weight of 853.80 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate
PubChem CID167155768
Molecular FormulaC37H41F2N11O11
Molecular Weight853.80 g/mol
Exact Mass853.30
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate
SMILESN#C[C@@]1(c2cc(F)c3c(N)ncnn23)O[C@H](COC(=O)C2CCN(Cc3nc(N)c4c(F)cc([C@]5(C#N)O[C@H](COC(=O)C6CCOCC6)[C@@H](O)[C@H]5O)n4n3)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H41F2N11O11/c38-19-9-23(49-26(19)32(42)44-16-45-49)36(14-40)30(53)28(51)21(60-36)12-58-34(55)17-1-5-48(6-2-17)11-25-46-33(43)27-20(39)10-24(50(27)47-25)37(15-41)31(54)29(52)22(61-37)13-59-35(56)18-3-7-57-8-4-18/h9-10,16-18,21-22,28-31,51-54H,1-8,11-13H2,(H2,42,44,45)(H2,43,46,47)/t21-,22-,28-,29-,30-,31-,36+,37+/m1/s1
InChIKeyAZXXVMYPIUTPKH-GXGOQHHQSA-N
XLogP-1.68
TPSA324.45 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.80
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate (CID 167155768) is [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate is N#C[C@@]1(c2cc(F)c3c(N)ncnn23)O[C@H](COC(=O)C2CCN(Cc3nc(N)c4c(F)cc([C@]5(C#N)O[C@H](COC(=O)C6CCOCC6)[C@@H](O)[C@H]5O)n4n3)CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is AZXXVMYPIUTPKH-GXGOQHHQSA-N. The full InChI is InChI=1S/C37H41F2N11O11/c38-19-9-23(49-26(19)32(42)44-16-45-49)36(14-40)30(53)28(51)21(60-36)12-58-34(55)17-1-5-48(6-2-17)11-25-46-33(43)27-20(39)10-24(50(27)47-25)37(15-41)31(54)29(52)22(61-37)13-59-35(56)18-3-7-57-8-4-18/h9-10,16-18,21-22,28-31,51-54H,1-8,11-13H2,(H2,42,44,45)(H2,43,46,47)/t21-,22-,28-,29-,30-,31-,36+,37+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate?
[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 853.80 g/mol, XLogP of -1.68, 10 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-[[4-amino-7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(oxane-4-carbonyloxymethyl)oxolan-2-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 167155768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).