N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C34H34BrF6N11O — CID 165082443

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@@H](Nc1ncnn2cc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N6O.C15H13BrF3N5/c1-12(13-6-14(19(20,21)22)8-15(23)7-13)26-18-17-9-16(10-28(17)25-11-24-18)27-2-4-29-5-3-27;1-8(9-2-10(15(17,18)19)4-12(20)3-9)23-14-13-5-11(16)6-24(13)22-7-21-14/h6-12H,2-5,23H2,1H3,(H,24,25,26);2-8H,20H2,1H3,(H,21,22,23)/t12-;8-/m11/s1
InChIKeyVIPXQSAPFIJQJX-VTSZJYDFSA-N
MW806.61 g/mol
LogP7.61
Rot. Bonds7

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 165082443) has the molecular formula C34H34BrF6N11O and a molecular weight of 806.61 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID165082443
Molecular FormulaC34H34BrF6N11O
Molecular Weight806.61 g/mol
Exact Mass805.20
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@@H](Nc1ncnn2cc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N6O.C15H13BrF3N5/c1-12(13-6-14(19(20,21)22)8-15(23)7-13)26-18-17-9-16(10-28(17)25-11-24-18)27-2-4-29-5-3-27;1-8(9-2-10(15(17,18)19)4-12(20)3-9)23-14-13-5-11(16)6-24(13)22-7-21-14/h6-12H,2-5,23H2,1H3,(H,24,25,26);2-8H,20H2,1H3,(H,21,22,23)/t12-;8-/m11/s1
InChIKeyVIPXQSAPFIJQJX-VTSZJYDFSA-N
XLogP7.61
TPSA148.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.61
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 165082443) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is C[C@@H](Nc1ncnn2cc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VIPXQSAPFIJQJX-VTSZJYDFSA-N. The full InChI is InChI=1S/C19H21F3N6O.C15H13BrF3N5/c1-12(13-6-14(19(20,21)22)8-15(23)7-13)26-18-17-9-16(10-28(17)25-11-24-18)27-2-4-29-5-3-27;1-8(9-2-10(15(17,18)19)4-12(20)3-9)23-14-13-5-11(16)6-24(13)22-7-21-14/h6-12H,2-5,23H2,1H3,(H,24,25,26);2-8H,20H2,1H3,(H,21,22,23)/t12-;8-/m11/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 806.61 g/mol, XLogP of 7.61, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 165082443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).