6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone

C40H44F6N12O — CID 164954716

IUPAC6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.C[C@@H](Nc1ncnn2cc(N3CCNCC3)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N6O.C19H21F3N6/c1-14(16-4-3-5-17(10-16)21(22,23)24)27-20-19-11-18(12-30(19)26-13-25-20)29-8-6-28(7-9-29)15(2)31;1-13(14-3-2-4-15(9-14)19(20,21)22)26-18-17-10-16(11-28(17)25-12-24-18)27-7-5-23-6-8-27/h3-5,10-14H,6-9H2,1-2H3,(H,25,26,27);2-4,9-13,23H,5-8H2,1H3,(H,24,25,26)/t14-;13-/m11/s1
InChIKeyBAEMUXTYQRLUQG-YHDDXKOVSA-N
MW822.86 g/mol
LogP6.92
Rot. Bonds8

About 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone

6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone (PubChem CID 164954716) has the molecular formula C40H44F6N12O and a molecular weight of 822.86 g/mol. Its IUPAC name is 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone
PubChem CID164954716
Molecular FormulaC40H44F6N12O
Molecular Weight822.86 g/mol
Exact Mass822.37
IUPAC Name6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.C[C@@H](Nc1ncnn2cc(N3CCNCC3)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N6O.C19H21F3N6/c1-14(16-4-3-5-17(10-16)21(22,23)24)27-20-19-11-18(12-30(19)26-13-25-20)29-8-6-28(7-9-29)15(2)31;1-13(14-3-2-4-15(9-14)19(20,21)22)26-18-17-10-16(11-28(17)25-12-24-18)27-7-5-23-6-8-27/h3-5,10-14H,6-9H2,1-2H3,(H,25,26,27);2-4,9-13,23H,5-8H2,1H3,(H,24,25,26)/t14-;13-/m11/s1
InChIKeyBAEMUXTYQRLUQG-YHDDXKOVSA-N
XLogP6.92
TPSA123.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.86
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone (CID 164954716) is 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.C[C@@H](Nc1ncnn2cc(N3CCNCC3)cc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is BAEMUXTYQRLUQG-YHDDXKOVSA-N. The full InChI is InChI=1S/C21H23F3N6O.C19H21F3N6/c1-14(16-4-3-5-17(10-16)21(22,23)24)27-20-19-11-18(12-30(19)26-13-25-20)29-8-6-28(7-9-29)15(2)31;1-13(14-3-2-4-15(9-14)19(20,21)22)26-18-17-10-16(11-28(17)25-12-24-18)27-7-5-23-6-8-27/h3-5,10-14H,6-9H2,1-2H3,(H,25,26,27);2-4,9-13,23H,5-8H2,1H3,(H,24,25,26)/t14-;13-/m11/s1.
What are the key properties of 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone?
6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 822.86 g/mol, XLogP of 6.92, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164954716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).