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

C61H58Cl3F9N20O5 — CID 167546762

IUPAC2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
SMILESCc1cc(OC(F)(F)F)cc(-n2cnc(N)c2)c1.Cc1cc(OC(F)(F)F)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.Cc1cc(OC(F)(F)F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1
InChIInChI=1S/C22H22F3N7O2.C17H12ClF3N6O.C11H10F3N3O.C6H3Cl2N3.C5H11NO/c1-14-8-16(10-17(9-14)34-22(23,24)25)30-11-19(26-13-30)27-20-18-5-3-7-32(18)29-21(28-20)31-6-2-4-15(31)12-33;1-10-5-11(7-12(6-10)28-17(19,20)21)26-8-14(22-9-26)23-15-13-3-2-4-27(13)25-16(18)24-15;1-7-2-8(17-5-10(15)16-6-17)4-9(3-7)18-11(12,13)14;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h3,5,7-11,13,15,33H,2,4,6,12H2,1H3,(H,27,28,29);2-9H,1H3,(H,23,24,25);2-6H,15H2,1H3;1-3H;5-7H,1-4H2/t15-;;;;5-/m0...0/s1
InChIKeyBWUHBEKJWNJCPS-HIKDPHHVSA-N
MW1428.61 g/mol
LogP12.77
Rot. Bonds13

About 2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]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-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]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 167546762) has the molecular formula C61H58Cl3F9N20O5 and a molecular weight of 1428.61 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]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 Name2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
PubChem CID167546762
Molecular FormulaC61H58Cl3F9N20O5
Molecular Weight1428.61 g/mol
Exact Mass1426.38
IUPAC Name2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
SMILESCc1cc(OC(F)(F)F)cc(-n2cnc(N)c2)c1.Cc1cc(OC(F)(F)F)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.Cc1cc(OC(F)(F)F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1
InChIInChI=1S/C22H22F3N7O2.C17H12ClF3N6O.C11H10F3N3O.C6H3Cl2N3.C5H11NO/c1-14-8-16(10-17(9-14)34-22(23,24)25)30-11-19(26-13-30)27-20-18-5-3-7-32(18)29-21(28-20)31-6-2-4-15(31)12-33;1-10-5-11(7-12(6-10)28-17(19,20)21)26-8-14(22-9-26)23-15-13-3-2-4-27(13)25-16(18)24-15;1-7-2-8(17-5-10(15)16-6-17)4-9(3-7)18-11(12,13)14;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h3,5,7-11,13,15,33H,2,4,6,12H2,1H3,(H,27,28,29);2-9H,1H3,(H,23,24,25);2-6H,15H2,1H3;1-3H;5-7H,1-4H2/t15-;;;;5-/m0...0/s1
InChIKeyBWUHBEKJWNJCPS-HIKDPHHVSA-N
XLogP12.77
TPSA277.53 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001428.61
LogP ≤ 512.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze 2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

(S)-(1-(4-((1-(3-methyl-5-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 142498283
(S)-(1-(2-((1-(3-methyl-5-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl)methanol
CID 142498242
(S)-(1-(2-((1-(3-methoxy-5-methylphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl)methanol
CID 137363242
1-Methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
CID 123951975
6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(3,5-dimethylpyrazol-1-yl)-5-[(3-methyltriazol-4-yl)methoxy]-N-[3-(trifluoromethyl)phenyl]aniline;(3-methyltriazol-4-yl)methanol
CID 157566394
6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;methane;2-morpholin-4-ylethanamine;N-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 157726640
3,6-bis[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;butan-1-ol;6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;(3-methylphenyl)boronic acid;molecular nitrogen;2-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
CID 158628451
2-aminobutan-1-ol;3,6-bis[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;3-bromo-6-chloroimidazo[1,2-b]pyridazine;6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;(3-methylphenyl)boronic acid;2-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
CID 158959769
4-N-(3-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethyl-5-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-5-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-ethyl-5-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(3-methoxyphenyl)pyrimidine-4,6-diamine
CID 159166874
6-(6-chloro-2-ethylimidazo[4,5-b]pyridin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;N-[4-(difluoromethoxy)phenyl]-6-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-amine;6-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrazin-2-amine;6-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;[6-fluoro-3-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methanol
CID 159204752
4-chloro-6-(5-methoxy-2-methylpyrazolo[1,5-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;6-(2-ethyl-5-fluoropyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine;6-(5-fluoro-2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;3-hydroxy-6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine;6-(5-methoxy-2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 159269104
4-Aminocyclohexan-1-ol;3-bromo-6-chloroimidazo[1,2-b]pyridazine;6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;methane;(3-methylphenyl)boronic acid;4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
CID 160227325

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]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-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol (CID 167546762) is 2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]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-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]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-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol is Cc1cc(OC(F)(F)F)cc(-n2cnc(N)c2)c1.Cc1cc(OC(F)(F)F)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.Cc1cc(OC(F)(F)F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1.
What is the InChIKey of 2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]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 BWUHBEKJWNJCPS-HIKDPHHVSA-N. The full InChI is InChI=1S/C22H22F3N7O2.C17H12ClF3N6O.C11H10F3N3O.C6H3Cl2N3.C5H11NO/c1-14-8-16(10-17(9-14)34-22(23,24)25)30-11-19(26-13-30)27-20-18-5-3-7-32(18)29-21(28-20)31-6-2-4-15(31)12-33;1-10-5-11(7-12(6-10)28-17(19,20)21)26-8-14(22-9-26)23-15-13-3-2-4-27(13)25-16(18)24-15;1-7-2-8(17-5-10(15)16-6-17)4-9(3-7)18-11(12,13)14;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h3,5,7-11,13,15,33H,2,4,6,12H2,1H3,(H,27,28,29);2-9H,1H3,(H,23,24,25);2-6H,15H2,1H3;1-3H;5-7H,1-4H2/t15-;;;;5-/m0...0/s1.
What are the key properties of 2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]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-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]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 1428.61 g/mol, XLogP of 12.77, 13 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]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 167546762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).