tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid

C63H77F3N16O12 — CID 167577764

About tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid

tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 167577764) has the molecular formula C63H77F3N16O12 and a molecular weight of 1307.40 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
• PubChem CID: 167577764
• Molecular Formula: C63H77F3N16O12
• Molecular Weight: 1307.40 g/mol
• Exact Mass: 1306.59
• IUPAC Name: tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(C5=CCN(C(=O)OC(C)(C)C)CC5)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(C5=CCNCC5)ccc34)c2)cc(OC)c1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H42N8O6.C28H34N8O4.C2HF3O2/c1-33(2,3)47-32(43)38-14-11-21(12-15-38)24-9-10-25-30(36-31(37-41(24)25)40-13-7-8-22(40)19-42)35-28-18-39(20-34-28)23-16-26(44-4)29(46-6)27(17-23)45-5;1-38-23-13-20(14-24(39-2)26(23)40-3)34-15-25(30-17-34)31-27-22-7-6-21(18-8-10-29-11-9-18)36(22)33-28(32-27)35-12-4-5-19(35)16-37;3-2(4,5)1(6)7/h9-11,16-18,20,22,42H,7-8,12-15,19H2,1-6H3,(H,35,36,37);6-8,13-15,17,19,29,37H,4-5,9-12,16H2,1-3H3,(H,31,32,33);(H,6,7)/t22-;19-;/m00./s1
• InChIKey: VCEWNLIHYSHBRR-INICSDFJSA-N
• XLogP: 8.33
• TPSA: 301.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1307.40
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid (CID 167577764) is tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(C5=CCN(C(=O)OC(C)(C)C)CC5)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(C5=CCNCC5)ccc34)c2)cc(OC)c1OC.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?

The InChIKey is VCEWNLIHYSHBRR-INICSDFJSA-N. The full InChI is InChI=1S/C33H42N8O6.C28H34N8O4.C2HF3O2/c1-33(2,3)47-32(43)38-14-11-21(12-15-38)24-9-10-25-30(36-31(37-41(24)25)40-13-7-8-22(40)19-42)35-28-18-39(20-34-28)23-16-26(44-4)29(46-6)27(17-23)45-5;1-38-23-13-20(14-24(39-2)26(23)40-3)34-15-25(30-17-34)31-27-22-7-6-21(18-8-10-29-11-9-18)36(22)33-28(32-27)35-12-4-5-19(35)16-37;3-2(4,5)1(6)7/h9-11,16-18,20,22,42H,7-8,12-15,19H2,1-6H3,(H,35,36,37);6-8,13-15,17,19,29,37H,4-5,9-12,16H2,1-3H3,(H,31,32,33);(H,6,7)/t22-;19-;/m00./s1.

What are the key properties of tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?

tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 1307.40 g/mol, XLogP of 8.33, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;[(2S)-1-[7-(1,2,3,6-tetrahydropyridin-4-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167577764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).