ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H27FN6O3 — CID 155143612

IUPACethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4C(C)(C)CC5)n3)cc2C1
InChIInChI=1S/C25H27FN6O3/c1-4-35-24(34)31-11-9-15-13-18(26)17(12-16(15)14-31)23(33)28-20-7-5-6-19(27-20)22-30-29-21-8-10-25(2,3)32(21)22/h5-7,12-13H,4,8-11,14H2,1-3H3,(H,27,28,33)
InChIKeyYICNKIWDBQXXEP-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.93
Rot. Bonds4

About ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155143612) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155143612
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Nameethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4C(C)(C)CC5)n3)cc2C1
InChIInChI=1S/C25H27FN6O3/c1-4-35-24(34)31-11-9-15-13-18(26)17(12-16(15)14-31)23(33)28-20-7-5-6-19(27-20)22-30-29-21-8-10-25(2,3)32(21)22/h5-7,12-13H,4,8-11,14H2,1-3H3,(H,27,28,33)
InChIKeyYICNKIWDBQXXEP-UHFFFAOYSA-N
XLogP3.93
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155143612) is ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4C(C)(C)CC5)n3)cc2C1.
What is the InChIKey of ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YICNKIWDBQXXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-4-35-24(34)31-11-9-15-13-18(26)17(12-16(15)14-31)23(33)28-20-7-5-6-19(27-20)22-30-29-21-8-10-25(2,3)32(21)22/h5-7,12-13H,4,8-11,14H2,1-3H3,(H,27,28,33).
What are the key properties of ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155143612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).