tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H29FN6O3 — CID 166785530

IUPACtert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C#N)/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC=C3)CC1
InChIInChI=1S/C27H29FN6O3/c1-27(2,3)37-26(35)33-10-6-17(7-11-33)20-14-18(15-29)24(34-12-9-31-32-25(20)34)30-16-21-19-8-13-36-23(19)5-4-22(21)28/h4-6,9,12,14,31-32H,7-8,10-11,13,16H2,1-3H3/b30-24+
InChIKeyKHJKKJZPRVPTNG-BGABXYSRSA-N
MW504.57 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166785530) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID166785530
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Nametert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C#N)/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC=C3)CC1
InChIInChI=1S/C27H29FN6O3/c1-27(2,3)37-26(35)33-10-6-17(7-11-33)20-14-18(15-29)24(34-12-9-31-32-25(20)34)30-16-21-19-8-13-36-23(19)5-4-22(21)28/h4-6,9,12,14,31-32H,7-8,10-11,13,16H2,1-3H3/b30-24+
InChIKeyKHJKKJZPRVPTNG-BGABXYSRSA-N
XLogP3.92
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
CID 155030872
4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepine-1-carbaldehyde
CID 155030877
9-(3,6-dihydro-2H-pyran-4-yl)-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazine-7-carbonitrile
CID 166785625
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 166785636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166785530) is tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(C#N)/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC=C3)CC1.
What is the InChIKey of tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KHJKKJZPRVPTNG-BGABXYSRSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-27(2,3)37-26(35)33-10-6-17(7-11-33)20-14-18(15-29)24(34-12-9-31-32-25(20)34)30-16-21-19-8-13-36-23(19)5-4-22(21)28/h4-6,9,12,14,31-32H,7-8,10-11,13,16H2,1-3H3/b30-24+.
What are the key properties of tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-cyano-6-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-1,2-dihydropyrido[2,1-c][1,2,4]triazin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166785530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).