bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate

C37H40F4N10O9 — CID 176884872

IUPACbis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CC2(OC(=O)OC3(C[C@H]4O[C@@](C#N)(c5ccc6c(N)ncnn56)[C@H](O)[C@@H]4O)CCC(F)(F)CC3)CCC(F)(F)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H40F4N10O9/c38-34(39)9-5-32(6-10-34,13-21-25(52)27(54)36(15-42,57-21)23-3-1-19-29(44)46-17-48-50(19)23)59-31(56)60-33(7-11-35(40,41)12-8-33)14-22-26(53)28(55)37(16-43,58-22)24-4-2-20-30(45)47-18-49-51(20)24/h1-4,17-18,21-22,25-28,52-55H,5-14H2,(H2,44,46,48)(H2,45,47,49)/t21-,22-,25-,26-,27-,28-,36+,37+/m1/s1
InChIKeyOLNQRLRBCICKAB-NGOQVTHMSA-N
MW844.78 g/mol
LogP2.15
Rot. Bonds8

About bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate

bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate (PubChem CID 176884872) has the molecular formula C37H40F4N10O9 and a molecular weight of 844.78 g/mol. Its IUPAC name is bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate.

Molecular Properties

Compound Namebis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate
PubChem CID176884872
Molecular FormulaC37H40F4N10O9
Molecular Weight844.78 g/mol
Exact Mass844.29
IUPAC Namebis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CC2(OC(=O)OC3(C[C@H]4O[C@@](C#N)(c5ccc6c(N)ncnn56)[C@H](O)[C@@H]4O)CCC(F)(F)CC3)CCC(F)(F)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H40F4N10O9/c38-34(39)9-5-32(6-10-34,13-21-25(52)27(54)36(15-42,57-21)23-3-1-19-29(44)46-17-48-50(19)23)59-31(56)60-33(7-11-35(40,41)12-8-33)14-22-26(53)28(55)37(16-43,58-22)24-4-2-20-30(45)47-18-49-51(20)24/h1-4,17-18,21-22,25-28,52-55H,5-14H2,(H2,44,46,48)(H2,45,47,49)/t21-,22-,25-,26-,27-,28-,36+,37+/m1/s1
InChIKeyOLNQRLRBCICKAB-NGOQVTHMSA-N
XLogP2.15
TPSA294.91 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.78
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate?
The IUPAC name of bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate (CID 176884872) is bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate.
What is the SMILES notation for bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate?
The canonical SMILES for bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate is N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CC2(OC(=O)OC3(C[C@H]4O[C@@](C#N)(c5ccc6c(N)ncnn56)[C@H](O)[C@@H]4O)CCC(F)(F)CC3)CCC(F)(F)CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate?
The InChIKey is OLNQRLRBCICKAB-NGOQVTHMSA-N. The full InChI is InChI=1S/C37H40F4N10O9/c38-34(39)9-5-32(6-10-34,13-21-25(52)27(54)36(15-42,57-21)23-3-1-19-29(44)46-17-48-50(19)23)59-31(56)60-33(7-11-35(40,41)12-8-33)14-22-26(53)28(55)37(16-43,58-22)24-4-2-20-30(45)47-18-49-51(20)24/h1-4,17-18,21-22,25-28,52-55H,5-14H2,(H2,44,46,48)(H2,45,47,49)/t21-,22-,25-,26-,27-,28-,36+,37+/m1/s1.
What are the key properties of bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate?
bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate has a molecular weight of 844.78 g/mol, XLogP of 2.15, 8 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl]-4,4-difluorocyclohexyl] carbonate is sourced from PubChem (CID 176884872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).