[(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-[(2S,3R,4S,5R)-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

C36H42F2N10O11 — CID 167155666

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-[(2S,3R,4S,5R)-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-[(2S,3R,4S,5R)-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 167155666) has the molecular formula C36H42F2N10O11 and a molecular weight of 828.79 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-[(2S,3R,4S,5R)-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-[(2S,3R,4S,5R)-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: 167155666
• Molecular Formula: C36H42F2N10O11
• Molecular Weight: 828.79 g/mol
• Exact Mass: 828.30
• 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-[(2S,3R,4S,5R)-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
• SMILES: N#C[C@@]1(c2cc(F)c3c(N)ncnn23)O[C@H](COC(=O)C2CCN(Cc3nc(N)c4c(F)cc([C@@H]5O[C@H](COC(=O)C6CCOCC6)[C@@H](O)[C@H]5O)n4n3)CC2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C36H42F2N10O11/c37-18-9-20(30-29(51)27(49)21(58-30)12-56-35(54)17-3-7-55-8-4-17)47-26(18)33(41)44-24(45-47)11-46-5-1-16(2-6-46)34(53)57-13-22-28(50)31(52)36(14-39,59-22)23-10-19(38)25-32(40)42-15-43-48(23)25/h9-10,15-17,21-22,27-31,49-52H,1-8,11-13H2,(H2,40,42,43)(H2,41,44,45)/t21-,22-,27-,28-,29-,30+,31-,36+/m1/s1
• InChIKey: POBXSKWFBXGBHS-QIVCEIOFSA-N
• XLogP: -1.36
• TPSA: 300.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.79
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-[(2S,3R,4S,5R)-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-[(2S,3R,4S,5R)-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 167155666) 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-[(2S,3R,4S,5R)-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-[(2S,3R,4S,5R)-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-[(2S,3R,4S,5R)-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@@H]5O[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-[(2S,3R,4S,5R)-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 POBXSKWFBXGBHS-QIVCEIOFSA-N. The full InChI is InChI=1S/C36H42F2N10O11/c37-18-9-20(30-29(51)27(49)21(58-30)12-56-35(54)17-3-7-55-8-4-17)47-26(18)33(41)44-24(45-47)11-46-5-1-16(2-6-46)34(53)57-13-22-28(50)31(52)36(14-39,59-22)23-10-19(38)25-32(40)42-15-43-48(23)25/h9-10,15-17,21-22,27-31,49-52H,1-8,11-13H2,(H2,40,42,43)(H2,41,44,45)/t21-,22-,27-,28-,29-,30+,31-,36+/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-[(2S,3R,4S,5R)-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-[(2S,3R,4S,5R)-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 828.79 g/mol, XLogP of -1.36, 10 rotatable bonds, 6 hydrogen bond donors, and 21 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-[(2S,3R,4S,5R)-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 167155666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).