(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C65H73F6N13O19P2 — CID 167553583

About (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 167553583) has the molecular formula C65H73F6N13O19P2 and a molecular weight of 1516.31 g/mol. Its IUPAC name is (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 167553583
• Molecular Formula: C65H73F6N13O19P2
• Molecular Weight: 1516.31 g/mol
• Exact Mass: 1515.45
• IUPAC Name: (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
• SMILES: CC1(C)O[C@H]2[C@H](c3ccc4c(N)ncnn34)O[C@](C#N)(CO)[C@H]2O1.C[C@@H](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC(C(F)(F)F)CC1.C[C@@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C28H32F3N6O8P.C22H24F3N2O7P.C15H17N5O4/c1-16(26(40)43-18-9-7-17(8-10-18)28(29,30)31)36-46(41,45-19-5-3-2-4-6-19)42-14-27(13-32)24(39)22(38)23(44-27)20-11-12-21-25(33)34-15-35-37(20)21;1-15(21(28)32-18-11-7-16(8-12-18)22(23,24)25)26-35(31,33-19-5-3-2-4-6-19)34-20-13-9-17(10-14-20)27(29)30;1-14(2)22-11-10(23-15(5-16,6-21)12(11)24-14)8-3-4-9-13(17)18-7-19-20(8)9/h2-6,11-12,15-18,22-24,38-39H,7-10,14H2,1H3,(H,36,41)(H2,33,34,35);2-6,9-10,13-16,18H,7-8,11-12H2,1H3,(H,26,31);3-4,7,10-12,21H,6H2,1-2H3,(H2,17,18,19)/t16-,17?,18?,22+,23+,24+,27-,46?;15-,16?,18?,35?;10-,11-,12-,15+/m110/s1
• InChIKey: CSKCIYXQCXHDJF-PGWAWNKQSA-N
• XLogP: 9.17
• TPSA: 448.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1516.31
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 167553583) is (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is CC1(C)O[C@H]2[C@H](c3ccc4c(N)ncnn34)O[C@](C#N)(CO)[C@H]2O1.C[C@@H](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC(C(F)(F)F)CC1.C[C@@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCC(C(F)(F)F)CC1.

What is the InChIKey of (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CSKCIYXQCXHDJF-PGWAWNKQSA-N. The full InChI is InChI=1S/C28H32F3N6O8P.C22H24F3N2O7P.C15H17N5O4/c1-16(26(40)43-18-9-7-17(8-10-18)28(29,30)31)36-46(41,45-19-5-3-2-4-6-19)42-14-27(13-32)24(39)22(38)23(44-27)20-11-12-21-25(33)34-15-35-37(20)21;1-15(21(28)32-18-11-7-16(8-12-18)22(23,24)25)26-35(31,33-19-5-3-2-4-6-19)34-20-13-9-17(10-14-20)27(29)30;1-14(2)22-11-10(23-15(5-16,6-21)12(11)24-14)8-3-4-9-13(17)18-7-19-20(8)9/h2-6,11-12,15-18,22-24,38-39H,7-10,14H2,1H3,(H,36,41)(H2,33,34,35);2-6,9-10,13-16,18H,7-8,11-12H2,1H3,(H,26,31);3-4,7,10-12,21H,6H2,1-2H3,(H2,17,18,19)/t16-,17?,18?,22+,23+,24+,27-,46?;15-,16?,18?,35?;10-,11-,12-,15+/m110/s1.

What are the key properties of (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?

(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1516.31 g/mol, XLogP of 9.17, 21 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[4-(trifluoromethyl)cyclohexyl] (2R)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167553583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).