1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C117H134F17N37O17S3 — CID 162001513

IUPAC1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1.Cc1c(C(C)O)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.Cc1c(C(F)F)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.Cc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)Oc4ccccc4)cc3C(F)(F)F)nn12
InChIInChI=1S/C30H33F3N8O5S.C25H32F3N9O4S.C25H31F3N8O5S.C19H21F3N6O2.C18H17F5N6O/c1-20-21(19-38-8-10-40(11-9-38)47(2,43)44)16-25-28(39-12-14-45-15-13-39)36-27(37-41(20)25)23-18-34-26(17-24(23)30(31,32)33)35-29(42)46-22-6-4-3-5-7-22;1-16-17(15-34-4-6-36(7-5-34)42(3,39)40)12-20-23(35-8-10-41-11-9-35)32-22(33-37(16)20)18-14-30-21(31-24(38)29-2)13-19(18)25(26,27)28;1-16-17(15-33-4-6-35(7-5-33)42(3,38)39)12-20-23(34-8-10-41-11-9-34)31-22(32-36(16)20)18-14-29-21(30-24(37)40-2)13-19(18)25(26,27)28;1-10-12(11(2)29)7-15-18(27-3-5-30-6-4-27)25-17(26-28(10)15)13-9-24-16(23)8-14(13)19(20,21)22;1-9-10(15(19)20)6-13-17(28-2-4-30-5-3-28)26-16(27-29(9)13)11-8-25-14(24)7-12(11)18(21,22)23/h3-7,16-18H,8-15,19H2,1-2H3,(H,34,35,42);12-14H,4-11,15H2,1-3H3,(H2,29,30,31,38);12-14H,4-11,15H2,1-3H3,(H,29,30,37);7-9,11,29H,3-6H2,1-2H3,(H2,23,24);6-8,15H,2-5H2,1H3,(H2,24,25)
InChIKeyYSGWLPALKXZBIS-UHFFFAOYSA-N
MW2749.77 g/mol
LogP13.70
Rot. Bonds25

About 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 162001513) has the molecular formula C117H134F17N37O17S3 and a molecular weight of 2749.77 g/mol. Its IUPAC name is 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Name1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
PubChem CID162001513
Molecular FormulaC117H134F17N37O17S3
Molecular Weight2749.77 g/mol
Exact Mass2747.96
IUPAC Name1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1.Cc1c(C(C)O)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.Cc1c(C(F)F)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.Cc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)Oc4ccccc4)cc3C(F)(F)F)nn12
InChIInChI=1S/C30H33F3N8O5S.C25H32F3N9O4S.C25H31F3N8O5S.C19H21F3N6O2.C18H17F5N6O/c1-20-21(19-38-8-10-40(11-9-38)47(2,43)44)16-25-28(39-12-14-45-15-13-39)36-27(37-41(20)25)23-18-34-26(17-24(23)30(31,32)33)35-29(42)46-22-6-4-3-5-7-22;1-16-17(15-34-4-6-36(7-5-34)42(3,39)40)12-20-23(35-8-10-41-11-9-35)32-22(33-37(16)20)18-14-30-21(31-24(38)29-2)13-19(18)25(26,27)28;1-16-17(15-33-4-6-35(7-5-33)42(3,38)39)12-20-23(34-8-10-41-11-9-34)31-22(32-36(16)20)18-14-29-21(30-24(37)40-2)13-19(18)25(26,27)28;1-10-12(11(2)29)7-15-18(27-3-5-30-6-4-27)25-17(26-28(10)15)13-9-24-16(23)8-14(13)19(20,21)22;1-9-10(15(19)20)6-13-17(28-2-4-30-5-3-28)26-16(27-29(9)13)11-8-25-14(24)7-12(11)18(21,22)23/h3-7,16-18H,8-15,19H2,1-2H3,(H,34,35,42);12-14H,4-11,15H2,1-3H3,(H2,29,30,31,38);12-14H,4-11,15H2,1-3H3,(H,29,30,37);7-9,11,29H,3-6H2,1-2H3,(H2,23,24);6-8,15H,2-5H2,1H3,(H2,24,25)
InChIKeyYSGWLPALKXZBIS-UHFFFAOYSA-N
XLogP13.70
TPSA589.67 Ų
H-Bond Donors7
H-Bond Acceptors47
Rotatable Bonds25
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002749.77
LogP ≤ 513.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1047

Analyze 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate with MolForge

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Related Compounds

phenyl N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]carbamate
CID 72549795
phenyl N-[5-[6-[[2-[ethyl(methylsulfonyl)amino]ethyl-methylamino]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]carbamate
CID 123729638
phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]carbamate
CID 146544520
ethyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-ethyl-3-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;tris(sulfur dioxide)
CID 157969353
4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1R,5S)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-phenoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 157980574
N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-[2-(methylamino)ethoxy]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-4-pyridinyl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;4-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]morpholine;4-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
CID 157999146
1-ethyl-3-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;phenyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;tris(sulfur dioxide)
CID 158064995
phenyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;sulfur dioxide
CID 161014459
N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[(3S,6S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-6-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[(3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methanesulfonamide;1-[4-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[[1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 161271574
N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine)
CID 167622662
tert-butyl N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
CID 168196663
3-(1-imidazo[1,2-a]pyridin-6-ylethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;N-[5-[3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;5-(4-methoxyphenyl)-3-(pyrazolo[1,5-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazine;5-[1-(oxan-4-yl)pyrazol-4-yl]-3-(pyrazolo[1,5-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazine;2-[4-[3-(pyrazolo[1,5-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 157282048

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The IUPAC name of 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 162001513) is 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is CNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1.Cc1c(C(C)O)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.Cc1c(C(F)F)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.Cc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)Oc4ccccc4)cc3C(F)(F)F)nn12.
What is the InChIKey of 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is YSGWLPALKXZBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O5S.C25H32F3N9O4S.C25H31F3N8O5S.C19H21F3N6O2.C18H17F5N6O/c1-20-21(19-38-8-10-40(11-9-38)47(2,43)44)16-25-28(39-12-14-45-15-13-39)36-27(37-41(20)25)23-18-34-26(17-24(23)30(31,32)33)35-29(42)46-22-6-4-3-5-7-22;1-16-17(15-34-4-6-36(7-5-34)42(3,39)40)12-20-23(35-8-10-41-11-9-35)32-22(33-37(16)20)18-14-30-21(31-24(38)29-2)13-19(18)25(26,27)28;1-16-17(15-33-4-6-35(7-5-33)42(3,38)39)12-20-23(34-8-10-41-11-9-34)31-22(32-36(16)20)18-14-29-21(30-24(37)40-2)13-19(18)25(26,27)28;1-10-12(11(2)29)7-15-18(27-3-5-30-6-4-27)25-17(26-28(10)15)13-9-24-16(23)8-14(13)19(20,21)22;1-9-10(15(19)20)6-13-17(28-2-4-30-5-3-28)26-16(27-29(9)13)11-8-25-14(24)7-12(11)18(21,22)23/h3-7,16-18H,8-15,19H2,1-2H3,(H,34,35,42);12-14H,4-11,15H2,1-3H3,(H2,29,30,31,38);12-14H,4-11,15H2,1-3H3,(H,29,30,37);7-9,11,29H,3-6H2,1-2H3,(H2,23,24);6-8,15H,2-5H2,1H3,(H2,24,25).
What are the key properties of 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 2749.77 g/mol, XLogP of 13.70, 25 rotatable bonds, 7 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanol;5-[6-(difluoromethyl)-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;methyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 162001513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).