3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C36H36FN7O2 — CID 166116730

IUPAC3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCc1c(N)cc(F)cc1-c1ncnn2cc(-c3ccc(CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc3)cc12
InChIInChI=1S/C36H36FN7O2/c1-22-30(17-28(37)18-31(22)38)35-33-16-27(20-44(33)40-21-39-35)25-4-2-23(3-5-25)19-43-14-12-26(13-15-43)24-6-8-29(9-7-24)41-32-10-11-34(45)42-36(32)46/h2-9,16-18,20-21,26,32,41H,10-15,19,38H2,1H3,(H,42,45,46)
InChIKeyPCEFRJZRFBFMHL-UHFFFAOYSA-N
MW617.73 g/mol
LogP5.69
Rot. Bonds7

About 3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 166116730) has the molecular formula C36H36FN7O2 and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID166116730
Molecular FormulaC36H36FN7O2
Molecular Weight617.73 g/mol
Exact Mass617.29
IUPAC Name3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCc1c(N)cc(F)cc1-c1ncnn2cc(-c3ccc(CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc3)cc12
InChIInChI=1S/C36H36FN7O2/c1-22-30(17-28(37)18-31(22)38)35-33-16-27(20-44(33)40-21-39-35)25-4-2-23(3-5-25)19-43-14-12-26(13-15-43)24-6-8-29(9-7-24)41-32-10-11-34(45)42-36(32)46/h2-9,16-18,20-21,26,32,41H,10-15,19,38H2,1H3,(H,42,45,46)
InChIKeyPCEFRJZRFBFMHL-UHFFFAOYSA-N
XLogP5.69
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride
CID 170946369
3-[[6-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]-3-pyridinyl]amino]piperidine-2,6-dione;hydrochloride
CID 170946287
5-tert-butyl-N-[[4-[6-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 174216451
5-tert-butyl-N-[[4-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 170946360
5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 166116901
tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166117483
tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166116787
[tert-butyl-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate
CID 170946385
2-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]acetic acid;hydrochloride
CID 175756578
3-[4-[1-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 164720531
3-[3-fluoro-4-(1-propylpiperidin-4-yl)anilino]piperidine-2,6-dione
CID 168856935
3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 163938392

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 166116730) is 3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is Cc1c(N)cc(F)cc1-c1ncnn2cc(-c3ccc(CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc3)cc12.
What is the InChIKey of 3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is PCEFRJZRFBFMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O2/c1-22-30(17-28(37)18-31(22)38)35-33-16-27(20-44(33)40-21-39-35)25-4-2-23(3-5-25)19-43-14-12-26(13-15-43)24-6-8-29(9-7-24)41-32-10-11-34(45)42-36(32)46/h2-9,16-18,20-21,26,32,41H,10-15,19,38H2,1H3,(H,42,45,46).
What are the key properties of 3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 617.73 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[4-[4-(3-amino-5-fluoro-2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166116730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).