(1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C30H32N8O3 — CID 67136475

IUPAC(1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OC2CCN(C(C)=O)CC2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C30H32N8O3/c1-3-25-26(35-30(40)41-24-11-13-36(14-12-24)20(2)39)18-38-28(25)29(31-19-33-38)34-23-9-10-27-22(15-23)16-32-37(27)17-21-7-5-4-6-8-21/h4-10,15-16,18-19,24H,3,11-14,17H2,1-2H3,(H,35,40)(H,31,33,34)
InChIKeyHFNCQPXLFJMYPI-UHFFFAOYSA-N
MW552.64 g/mol
LogP4.99
Rot. Bonds7

About (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

(1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 67136475) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
PubChem CID67136475
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name(1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OC2CCN(C(C)=O)CC2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C30H32N8O3/c1-3-25-26(35-30(40)41-24-11-13-36(14-12-24)20(2)39)18-38-28(25)29(31-19-33-38)34-23-9-10-27-22(15-23)16-32-37(27)17-21-7-5-4-6-8-21/h4-10,15-16,18-19,24H,3,11-14,17H2,1-2H3,(H,35,40)(H,31,33,34)
InChIKeyHFNCQPXLFJMYPI-UHFFFAOYSA-N
XLogP4.99
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate with MolForge

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Related Compounds

[1-(2-hydroxyacetyl)piperidin-4-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 67138192
(1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 67137717
[1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 67137607
[(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 10052053
2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 67137598
3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid
CID 22379837
[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 10437387
[(2S)-2-aminopropyl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 11755233
tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
CID 143065805
morpholin-3-ylmethyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate;hydrochloride
CID 56603696
tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]piperidine-1-carboxylate
CID 67412000
ethyl 4-[(1-benzylindazol-4-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57090642

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The IUPAC name of (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 67136475) is (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.
What is the SMILES notation for (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The canonical SMILES for (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is CCc1c(NC(=O)OC2CCN(C(C)=O)CC2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12.
What is the InChIKey of (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The InChIKey is HFNCQPXLFJMYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-3-25-26(35-30(40)41-24-11-13-36(14-12-24)20(2)39)18-38-28(25)29(31-19-33-38)34-23-9-10-27-22(15-23)16-32-37(27)17-21-7-5-4-6-8-21/h4-10,15-16,18-19,24H,3,11-14,17H2,1-2H3,(H,35,40)(H,31,33,34).
What are the key properties of (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
(1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 552.64 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 67136475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).