acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C44H47ClF6N12O2 — CID 165056605

IUPACacetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(=O)Cl.CC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)ncnn3c2)CC1.C[C@@H](Nc1ncnn2cc(C3=CCNCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N6O.C20H21F3N6.C2H3ClO/c1-13(16-7-18(22(23,24)25)10-19(26)8-16)29-21-20-9-17(11-31(20)28-12-27-21)15-3-5-30(6-4-15)14(2)32;1-12(14-6-16(20(21,22)23)9-17(24)7-14)28-19-18-8-15(10-29(18)27-11-26-19)13-2-4-25-5-3-13;1-2(3)4/h3,7-13H,4-6,26H2,1-2H3,(H,27,28,29);2,6-12,25H,3-5,24H2,1H3,(H,26,27,28);1H3/t13-;12-;/m11./s1
InChIKeyQNLVLHHNGAOBII-CUFXEYFYSA-N
MW925.38 g/mol
LogP8.79
Rot. Bonds8

About acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 165056605) has the molecular formula C44H47ClF6N12O2 and a molecular weight of 925.38 g/mol. Its IUPAC name is acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Nameacetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID165056605
Molecular FormulaC44H47ClF6N12O2
Molecular Weight925.38 g/mol
Exact Mass924.35
IUPAC Nameacetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(=O)Cl.CC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)ncnn3c2)CC1.C[C@@H](Nc1ncnn2cc(C3=CCNCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N6O.C20H21F3N6.C2H3ClO/c1-13(16-7-18(22(23,24)25)10-19(26)8-16)29-21-20-9-17(11-31(20)28-12-27-21)15-3-5-30(6-4-15)14(2)32;1-12(14-6-16(20(21,22)23)9-17(24)7-14)28-19-18-8-15(10-29(18)27-11-26-19)13-2-4-25-5-3-13;1-2(3)4/h3,7-13H,4-6,26H2,1-2H3,(H,27,28,29);2,6-12,25H,3-5,24H2,1H3,(H,26,27,28);1H3/t13-;12-;/m11./s1
InChIKeyQNLVLHHNGAOBII-CUFXEYFYSA-N
XLogP8.79
TPSA185.89 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.38
LogP ≤ 58.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363082
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363172
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-phenylpiperazin-1-yl]ethanone
CID 130363215
1-[(2S,6R)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,6-dimethylpiperazin-1-yl]ethanone
CID 130363443
CID 130363544
CID 130363544
1-[(3S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-methylpiperazin-1-yl]ethanone
CID 132209957
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluorophenyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 132210025
4-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-2-one
CID 10227095
1-[4-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanone
CID 22390480
N-(1-{4-[1-(3-Fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl}-piperidin-4-yl)-acetamide
CID 22390556
1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129245517

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 165056605) is acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(=O)Cl.CC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)ncnn3c2)CC1.C[C@@H](Nc1ncnn2cc(C3=CCNCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QNLVLHHNGAOBII-CUFXEYFYSA-N. The full InChI is InChI=1S/C22H23F3N6O.C20H21F3N6.C2H3ClO/c1-13(16-7-18(22(23,24)25)10-19(26)8-16)29-21-20-9-17(11-31(20)28-12-27-21)15-3-5-30(6-4-15)14(2)32;1-12(14-6-16(20(21,22)23)9-17(24)7-14)28-19-18-8-15(10-29(18)27-11-26-19)13-2-4-25-5-3-13;1-2(3)4/h3,7-13H,4-6,26H2,1-2H3,(H,27,28,29);2,6-12,25H,3-5,24H2,1H3,(H,26,27,28);1H3/t13-;12-;/m11./s1.
What are the key properties of acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 925.38 g/mol, XLogP of 8.79, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 165056605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).