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

C35H36ClFN8O2 — CID 170946287

IUPAC3-[[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
SMILESCl.NCc1ccc(-c2ncnn3cc(-c4ccc(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cn6)CC5)cc4)cc23)cc1F
InChIInChI=1S/C35H35FN8O2.ClH/c36-29-15-25(5-6-26(29)17-37)34-32-16-27(20-44(32)40-21-39-34)23-3-1-22(2-4-23)19-43-13-11-24(12-14-43)30-8-7-28(18-38-30)41-31-9-10-33(45)42-35(31)46;/h1-8,15-16,18,20-21,24,31,41H,9-14,17,19,37H2,(H,42,45,46);1H
InChIKeyMTDRHHOHQCDEPX-UHFFFAOYSA-N
MW655.18 g/mol
LogP5.07
Rot. Bonds8

About 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

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 (PubChem CID 170946287) has the molecular formula C35H36ClFN8O2 and a molecular weight of 655.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID170946287
Molecular FormulaC35H36ClFN8O2
Molecular Weight655.18 g/mol
Exact Mass654.26
IUPAC Name3-[[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
SMILESCl.NCc1ccc(-c2ncnn3cc(-c4ccc(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cn6)CC5)cc4)cc23)cc1F
InChIInChI=1S/C35H35FN8O2.ClH/c36-29-15-25(5-6-26(29)17-37)34-32-16-27(20-44(32)40-21-39-34)23-3-1-22(2-4-23)19-43-13-11-24(12-14-43)30-8-7-28(18-38-30)41-31-9-10-33(45)42-35(31)46;/h1-8,15-16,18,20-21,24,31,41H,9-14,17,19,37H2,(H,42,45,46);1H
InChIKeyMTDRHHOHQCDEPX-UHFFFAOYSA-N
XLogP5.07
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.18
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[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
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-[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
2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 175584631
5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 166117033
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
5-tert-butyl-N-[[4-[6-[5-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 166117076
5-tert-butyl-N-[[4-[6-[5-[[7-(2,6-dioxopiperidin-3-yl)oxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 166117035
3-[3-fluoro-4-(1-propylpiperidin-4-yl)anilino]piperidine-2,6-dione
CID 168856935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.NCc1ccc(-c2ncnn3cc(-c4ccc(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cn6)CC5)cc4)cc23)cc1F.
What is the InChIKey of 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?
The InChIKey is MTDRHHOHQCDEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN8O2.ClH/c36-29-15-25(5-6-26(29)17-37)34-32-16-27(20-44(32)40-21-39-34)23-3-1-22(2-4-23)19-43-13-11-24(12-14-43)30-8-7-28(18-38-30)41-31-9-10-33(45)42-35(31)46;/h1-8,15-16,18,20-21,24,31,41H,9-14,17,19,37H2,(H,42,45,46);1H.
What are the key properties of 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?
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 has a molecular weight of 655.18 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170946287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).