(2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol

C25H33F3N8O3 — CID 146606126

IUPAC(2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol
SMILESCc1c(CN2CCN(C(O)[C@H](C)O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12
InChIInChI=1S/C25H33F3N8O3/c1-15-17(14-33-3-5-35(6-4-33)24(38)16(2)37)11-20-23(34-7-9-39-10-8-34)31-22(32-36(15)20)18-13-30-21(29)12-19(18)25(26,27)28/h11-13,16,24,37-38H,3-10,14H2,1-2H3,(H2,29,30)/t16-,24?/m0/s1
InChIKeyMNBUWXQLOYYSKP-FXIRQEPWSA-N
MW550.59 g/mol
LogP1.35
Rot. Bonds6

About (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol

(2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol (PubChem CID 146606126) has the molecular formula C25H33F3N8O3 and a molecular weight of 550.59 g/mol. Its IUPAC name is (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol
PubChem CID146606126
Molecular FormulaC25H33F3N8O3
Molecular Weight550.59 g/mol
Exact Mass550.26
IUPAC Name(2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol
SMILESCc1c(CN2CCN(C(O)[C@H](C)O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12
InChIInChI=1S/C25H33F3N8O3/c1-15-17(14-33-3-5-35(6-4-33)24(38)16(2)37)11-20-23(34-7-9-39-10-8-34)31-22(32-36(15)20)18-13-30-21(29)12-19(18)25(26,27)28/h11-13,16,24,37-38H,3-10,14H2,1-2H3,(H2,29,30)/t16-,24?/m0/s1
InChIKeyMNBUWXQLOYYSKP-FXIRQEPWSA-N
XLogP1.35
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol with MolForge

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Related Compounds

2-[1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-yl]propan-2-ol
CID 146544500
5-[7-methyl-4-morpholin-4-yl-6-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 146544501
5-[7-methyl-6-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 146544513
2-[1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-yl]propan-2-ol
CID 146544495
1-ethyl-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
CID 146606137
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
CID 118084846
N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide
CID 167210002
5-[(5aS)-4-morpholin-4-yl-5,5a,6,7,8,9-hexahydropyrimido[5,4-b]indolizin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 155530040
5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 123201617
N-[2-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]but-2-ynamide
CID 171758843
methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 174359394
ethyl N-[5-[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 72549796

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol (CID 146606126) is (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol is Cc1c(CN2CCN(C(O)[C@H](C)O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn12.
What is the InChIKey of (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol?
The InChIKey is MNBUWXQLOYYSKP-FXIRQEPWSA-N. The full InChI is InChI=1S/C25H33F3N8O3/c1-15-17(14-33-3-5-35(6-4-33)24(38)16(2)37)11-20-23(34-7-9-39-10-8-34)31-22(32-36(15)20)18-13-30-21(29)12-19(18)25(26,27)28/h11-13,16,24,37-38H,3-10,14H2,1-2H3,(H2,29,30)/t16-,24?/m0/s1.
What are the key properties of (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol?
(2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol has a molecular weight of 550.59 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]propane-1,2-diol is sourced from PubChem (CID 146606126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).