tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H34N6O3 — CID 118693298

IUPACtert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)C2)cc1
InChIInChI=1S/C28H34N6O3/c1-19-5-7-20(8-6-19)14-29-26(35)23-15-33(16-23)25-24-13-22(17-34(24)31-18-30-25)21-9-11-32(12-10-21)27(36)37-28(2,3)4/h5-9,13,17-18,23H,10-12,14-16H2,1-4H3,(H,29,35)
InChIKeyIKGMUKUYLNQJAZ-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118693298) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118693298
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Nametert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)C2)cc1
InChIInChI=1S/C28H34N6O3/c1-19-5-7-20(8-6-19)14-29-26(35)23-15-33(16-23)25-24-13-22(17-34(24)31-18-30-25)21-9-11-32(12-10-21)27(36)37-28(2,3)4/h5-9,13,17-18,23H,10-12,14-16H2,1-4H3,(H,29,35)
InChIKeyIKGMUKUYLNQJAZ-UHFFFAOYSA-N
XLogP3.81
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118693298) is tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)C2)cc1.
What is the InChIKey of tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IKGMUKUYLNQJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-19-5-7-20(8-6-19)14-29-26(35)23-15-33(16-23)25-24-13-22(17-34(24)31-18-30-25)21-9-11-32(12-10-21)27(36)37-28(2,3)4/h5-9,13,17-18,23H,10-12,14-16H2,1-4H3,(H,29,35).
What are the key properties of tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[(4-methylphenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118693298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).