2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol

C58H49Cl3F6N20O8 — CID 167649614

About 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol

2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167649614) has the molecular formula C58H49Cl3F6N20O8 and a molecular weight of 1374.51 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167649614
• Molecular Formula: C58H49Cl3F6N20O8
• Molecular Weight: 1374.51 g/mol
• Exact Mass: 1372.30
• IUPAC Name: 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: Clc1nc(Cl)c2cccn2n1.FC1(F)Oc2ccc(-n3cnc(Nc4nc(Cl)nn5cccc45)c3)cc2O1.Nc1cn(-c2ccc3c(c2)OC(F)(F)O3)cn1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OC(F)(F)O4)cn2)c2cccn2n1
• InChI: InChI=1S/C21H19F2N7O3.C16H9ClF2N6O2.C10H7F2N3O2.C6H3Cl2N3.C5H11NO/c22-21(23)32-16-6-5-13(9-17(16)33-21)28-10-18(24-12-28)25-19-15-4-2-8-30(15)27-20(26-19)29-7-1-3-14(29)11-31;17-15-22-14(10-2-1-5-25(10)23-15)21-13-7-24(8-20-13)9-3-4-11-12(6-9)27-16(18,19)26-11;11-10(12)16-7-2-1-6(3-8(7)17-10)15-4-9(13)14-5-15;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h2,4-6,8-10,12,14,31H,1,3,7,11H2,(H,25,26,27);1-8H,(H,21,22,23);1-5H,13H2;1-3H;5-7H,1-4H2/t14-;;;;5-/m0...0/s1
• InChIKey: QJOMIUMARLYQFW-YACGQVLNSA-N
• XLogP: 10.12
• TPSA: 305.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1374.51
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

The IUPAC name of 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol (CID 167649614) is 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

The canonical SMILES for 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol is Clc1nc(Cl)c2cccn2n1.FC1(F)Oc2ccc(-n3cnc(Nc4nc(Cl)nn5cccc45)c3)cc2O1.Nc1cn(-c2ccc3c(c2)OC(F)(F)O3)cn1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OC(F)(F)O4)cn2)c2cccn2n1.

What is the InChIKey of 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

The InChIKey is QJOMIUMARLYQFW-YACGQVLNSA-N. The full InChI is InChI=1S/C21H19F2N7O3.C16H9ClF2N6O2.C10H7F2N3O2.C6H3Cl2N3.C5H11NO/c22-21(23)32-16-6-5-13(9-17(16)33-21)28-10-18(24-12-28)25-19-15-4-2-8-30(15)27-20(26-19)29-7-1-3-14(29)11-31;17-15-22-14(10-2-1-5-25(10)23-15)21-13-7-24(8-20-13)9-3-4-11-12(6-9)27-16(18,19)26-11;11-10(12)16-7-2-1-6(3-8(7)17-10)15-4-9(13)14-5-15;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h2,4-6,8-10,12,14,31H,1,3,7,11H2,(H,25,26,27);1-8H,(H,21,22,23);1-5H,13H2;1-3H;5-7H,1-4H2/t14-;;;;5-/m0...0/s1.

What are the key properties of 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol?

2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1374.51 g/mol, XLogP of 10.12, 10 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-amine;[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167649614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).