tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C28H36N8O4S — CID 66712716

IUPACtert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)N(C)c1ccccc1-c1ccc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nn12
InChIInChI=1S/C28H36N8O4S/c1-6-41(38,39)33(5)24-10-8-7-9-23(24)25-12-11-22-18-29-26(32-36(22)25)31-20-17-30-35(19-20)21-13-15-34(16-14-21)27(37)40-28(2,3)4/h7-12,17-19,21H,6,13-16H2,1-5H3,(H,31,32)
InChIKeyHIXXQOICGWOJNX-UHFFFAOYSA-N
MW580.72 g/mol
LogP4.69
Rot. Bonds7

About tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 66712716) has the molecular formula C28H36N8O4S and a molecular weight of 580.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID66712716
Molecular FormulaC28H36N8O4S
Molecular Weight580.72 g/mol
Exact Mass580.26
IUPAC Nametert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)N(C)c1ccccc1-c1ccc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nn12
InChIInChI=1S/C28H36N8O4S/c1-6-41(38,39)33(5)24-10-8-7-9-23(24)25-12-11-22-18-29-26(32-36(22)25)31-20-17-30-35(19-20)21-13-15-34(16-14-21)27(37)40-28(2,3)4/h7-12,17-19,21H,6,13-16H2,1-5H3,(H,31,32)
InChIKeyHIXXQOICGWOJNX-UHFFFAOYSA-N
XLogP4.69
TPSA126.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 66712716) is tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CCS(=O)(=O)N(C)c1ccccc1-c1ccc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nn12.
What is the InChIKey of tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HIXXQOICGWOJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4S/c1-6-41(38,39)33(5)24-10-8-7-9-23(24)25-12-11-22-18-29-26(32-36(22)25)31-20-17-30-35(19-20)21-13-15-34(16-14-21)27(37)40-28(2,3)4/h7-12,17-19,21H,6,13-16H2,1-5H3,(H,31,32).
What are the key properties of tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 580.72 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[7-[2-[ethylsulfonyl(methyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66712716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).