[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

C42H48F6N12O3 — CID 165027798

IUPAC[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
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CCOCC3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(CN3CCOCC3)cn2n1
InChIInChI=1S/C21H23F3N6O2.C21H25F3N6O/c1-12(14-7-16(21(22,23)24)10-17(25)8-14)26-19-18-9-15(11-30(18)28-13(2)27-19)20(31)29-3-5-32-6-4-29;1-13(16-8-17(21(22,23)24)10-18(25)9-16)26-20-19-7-15(11-29-3-5-31-6-4-29)12-30(19)28-14(2)27-20/h7-12H,3-6,25H2,1-2H3,(H,26,27,28);7-10,12-13H,3-6,11,25H2,1-2H3,(H,26,27,28)/t12-;13-/m11/s1
InChIKeyMDYQOEHMEYYKDP-SEYGQARNSA-N
MW882.91 g/mol
LogP6.93
Rot. Bonds9

About [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

[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 (PubChem CID 165027798) has the molecular formula C42H48F6N12O3 and a molecular weight of 882.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID165027798
Molecular FormulaC42H48F6N12O3
Molecular Weight882.91 g/mol
Exact Mass882.39
IUPAC Name[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
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CCOCC3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(CN3CCOCC3)cn2n1
InChIInChI=1S/C21H23F3N6O2.C21H25F3N6O/c1-12(14-7-16(21(22,23)24)10-17(25)8-14)26-19-18-9-15(11-30(18)28-13(2)27-19)20(31)29-3-5-32-6-4-29;1-13(16-8-17(21(22,23)24)10-18(25)9-16)26-20-19-7-15(11-29-3-5-31-6-4-29)12-30(19)28-14(2)27-20/h7-12H,3-6,25H2,1-2H3,(H,26,27,28);7-10,12-13H,3-6,11,25H2,1-2H3,(H,26,27,28)/t12-;13-/m11/s1
InChIKeyMDYQOEHMEYYKDP-SEYGQARNSA-N
XLogP6.93
TPSA178.49 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.91
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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]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 with MolForge

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Related Compounds

5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 24764438
1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
GSK-3|A inhibitor 13
CID 134551592
Pyrazolo pyrimidine, 5v
CID 44520825
4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44449750
5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44450009
US10774086, Example 17
CID 134551553
US10774086, Example 13
CID 134551589
US10774086, Example 25
CID 134551606
US10774086, Example 18
CID 134551945
US10774086, Example 26
CID 139465943
TRK degrader CG416
CID 146410659

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]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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CCOCC3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(CN3CCOCC3)cn2n1.
What is the InChIKey of [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?
The InChIKey is MDYQOEHMEYYKDP-SEYGQARNSA-N. The full InChI is InChI=1S/C21H23F3N6O2.C21H25F3N6O/c1-12(14-7-16(21(22,23)24)10-17(25)8-14)26-19-18-9-15(11-30(18)28-13(2)27-19)20(31)29-3-5-32-6-4-29;1-13(16-8-17(21(22,23)24)10-18(25)9-16)26-20-19-7-15(11-29-3-5-31-6-4-29)12-30(19)28-14(2)27-20/h7-12H,3-6,25H2,1-2H3,(H,26,27,28);7-10,12-13H,3-6,11,25H2,1-2H3,(H,26,27,28)/t12-;13-/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]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?
[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 has a molecular weight of 882.91 g/mol, XLogP of 6.93, 9 rotatable bonds, 4 hydrogen bond donors, and 14 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]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 is sourced from PubChem (CID 165027798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).