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

C24H25FN6O3 — CID 155157667

IUPACethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4[C@@H](C)CC5)n3)cc2C1
InChIInChI=1S/C24H25FN6O3/c1-3-34-24(33)30-10-9-15-12-18(25)17(11-16(15)13-30)23(32)27-20-6-4-5-19(26-20)22-29-28-21-8-7-14(2)31(21)22/h4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,26,27,32)/t14-/m0/s1
InChIKeyINCSWNGVZMRUAZ-AWEZNQCLSA-N
MW464.50 g/mol
LogP3.75
Rot. Bonds4

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

ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155157667) has the molecular formula C24H25FN6O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155157667
Molecular FormulaC24H25FN6O3
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC Nameethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4[C@@H](C)CC5)n3)cc2C1
InChIInChI=1S/C24H25FN6O3/c1-3-34-24(33)30-10-9-15-12-18(25)17(11-16(15)13-30)23(32)27-20-6-4-5-19(26-20)22-29-28-21-8-7-14(2)31(21)22/h4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,26,27,32)/t14-/m0/s1
InChIKeyINCSWNGVZMRUAZ-AWEZNQCLSA-N
XLogP3.75
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155157667) is ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4[C@@H](C)CC5)n3)cc2C1.
What is the InChIKey of ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is INCSWNGVZMRUAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25FN6O3/c1-3-34-24(33)30-10-9-15-12-18(25)17(11-16(15)13-30)23(32)27-20-6-4-5-19(26-20)22-29-28-21-8-7-14(2)31(21)22/h4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,26,27,32)/t14-/m0/s1.
What are the key properties of ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-7-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155157667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).