methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

C31H23ClFN7O4 — CID 86295515

IUPACmethyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C31H23ClFN7O4/c1-44-31(43)18-8-10-20(11-9-18)36-29(41)28-23-5-2-4-21(19-14-34-17-35-15-19)22(23)12-13-39(28)30(42)25-16-40(38-37-25)26-7-3-6-24(32)27(26)33/h2-11,14-17,28H,12-13H2,1H3,(H,36,41)/t28-/m1/s1
InChIKeyWUUCSGOLHNCBKX-MUUNZHRXSA-N
MW612.02 g/mol
LogP4.68
Rot. Bonds6

About methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 86295515) has the molecular formula C31H23ClFN7O4 and a molecular weight of 612.02 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
PubChem CID86295515
Molecular FormulaC31H23ClFN7O4
Molecular Weight612.02 g/mol
Exact Mass611.15
IUPAC Namemethyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C31H23ClFN7O4/c1-44-31(43)18-8-10-20(11-9-18)36-29(41)28-23-5-2-4-21(19-14-34-17-35-15-19)22(23)12-13-39(28)30(42)25-16-40(38-37-25)26-7-3-6-24(32)27(26)33/h2-11,14-17,28H,12-13H2,1H3,(H,36,41)/t28-/m1/s1
InChIKeyWUUCSGOLHNCBKX-MUUNZHRXSA-N
XLogP4.68
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.02
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (CID 86295515) is methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.
What is the InChIKey of methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The InChIKey is WUUCSGOLHNCBKX-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H23ClFN7O4/c1-44-31(43)18-8-10-20(11-9-18)36-29(41)28-23-5-2-4-21(19-14-34-17-35-15-19)22(23)12-13-39(28)30(42)25-16-40(38-37-25)26-7-3-6-24(32)27(26)33/h2-11,14-17,28H,12-13H2,1H3,(H,36,41)/t28-/m1/s1.
What are the key properties of methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 612.02 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 86295515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).