4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol

C40H44F6N12O5 — CID 165110635

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CC(O)C3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)O)cn2n1.OC1CNC1
InChIInChI=1S/C20H21F3N6O2.C17H16F3N5O2.C3H7NO/c1-10(12-3-14(20(21,22)23)6-15(24)4-12)25-18-17-5-13(7-29(17)27-11(2)26-18)19(31)28-8-16(30)9-28;1-8(10-3-12(17(18,19)20)6-13(21)4-10)22-15-14-5-11(16(26)27)7-25(14)24-9(2)23-15;5-3-1-4-2-3/h3-7,10,16,30H,8-9,24H2,1-2H3,(H,25,26,27);3-8H,21H2,1-2H3,(H,26,27)(H,22,23,24);3-5H,1-2H2/t10-;8-;/m11./s1
InChIKeyZWSAEPUBRNIIQL-VIVUCUBUSA-N
MW886.86 g/mol
LogP5.09
Rot. Bonds8

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol (PubChem CID 165110635) has the molecular formula C40H44F6N12O5 and a molecular weight of 886.86 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol
PubChem CID165110635
Molecular FormulaC40H44F6N12O5
Molecular Weight886.86 g/mol
Exact Mass886.35
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CC(O)C3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)O)cn2n1.OC1CNC1
InChIInChI=1S/C20H21F3N6O2.C17H16F3N5O2.C3H7NO/c1-10(12-3-14(20(21,22)23)6-15(24)4-12)25-18-17-5-13(7-29(17)27-11(2)26-18)19(31)28-8-16(30)9-28;1-8(10-3-12(17(18,19)20)6-13(21)4-10)22-15-14-5-11(16(26)27)7-25(14)24-9(2)23-15;5-3-1-4-2-3/h3-7,10,16,30H,8-9,24H2,1-2H3,(H,25,26,27);3-8H,21H2,1-2H3,(H,26,27)(H,22,23,24);3-5H,1-2H2/t10-;8-;/m11./s1
InChIKeyZWSAEPUBRNIIQL-VIVUCUBUSA-N
XLogP5.09
TPSA246.58 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500886.86
LogP ≤ 55.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol with MolForge

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Related Compounds

4-(3-{(R)-1-[9-[(1R,2S,3R,4S)-2,3-Dihydroxy-4-(4-hydroxymethyl-pyrazol-1-yl)-cyclopentyl]-6-(2,2-diphenyl-ethylamino)-9H-purin-2-yl]-pyrrolidin-3-yl}-ureido)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid trifluoroacetate
CID 86622823
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 155686531
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 155686605
N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide
CID 157031209
[5-[4-Amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-methylpiperidin-1-yl]methanone
CID 158039613
3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methylpyridin-2-yl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methylpyridin-2-yl)benzoic acid
CID 159725693
CID 160032106
CID 160032106
[5-[4-Amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone
CID 161086914
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
CID 164979185
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 165027798
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-methylazetidin-1-yl)methanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylcyclobutan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 165098148
5-[(4-Aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 134537850

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol (CID 165110635) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CC(O)C3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)O)cn2n1.OC1CNC1.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol?
The InChIKey is ZWSAEPUBRNIIQL-VIVUCUBUSA-N. The full InChI is InChI=1S/C20H21F3N6O2.C17H16F3N5O2.C3H7NO/c1-10(12-3-14(20(21,22)23)6-15(24)4-12)25-18-17-5-13(7-29(17)27-11(2)26-18)19(31)28-8-16(30)9-28;1-8(10-3-12(17(18,19)20)6-13(21)4-10)22-15-14-5-11(16(26)27)7-25(14)24-9(2)23-15;5-3-1-4-2-3/h3-7,10,16,30H,8-9,24H2,1-2H3,(H,25,26,27);3-8H,21H2,1-2H3,(H,26,27)(H,22,23,24);3-5H,1-2H2/t10-;8-;/m11./s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol has a molecular weight of 886.86 g/mol, XLogP of 5.09, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol is sourced from PubChem (CID 165110635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).