[2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate

C26H24F2N4O3 — CID 71133937

IUPAC[2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate
SMILESCc1cc(-n2c(C)c(OC(=O)N[C@H](c3cccc(F)c3)C3CC3)c3cccc(F)c3c2=O)n(C)n1
InChIInChI=1S/C26H24F2N4O3/c1-14-12-21(31(3)30-14)32-15(2)24(19-8-5-9-20(28)22(19)25(32)33)35-26(34)29-23(16-10-11-16)17-6-4-7-18(27)13-17/h4-9,12-13,16,23H,10-11H2,1-3H3,(H,29,34)/t23-/m0/s1
InChIKeyDQXYUJDMERZGBZ-QHCPKHFHSA-N
MW478.50 g/mol
LogP4.86
Rot. Bonds5

About [2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate

[2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate (PubChem CID 71133937) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is [2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate
PubChem CID71133937
Molecular FormulaC26H24F2N4O3
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC Name[2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate
SMILESCc1cc(-n2c(C)c(OC(=O)N[C@H](c3cccc(F)c3)C3CC3)c3cccc(F)c3c2=O)n(C)n1
InChIInChI=1S/C26H24F2N4O3/c1-14-12-21(31(3)30-14)32-15(2)24(19-8-5-9-20(28)22(19)25(32)33)35-26(34)29-23(16-10-11-16)17-6-4-7-18(27)13-17/h4-9,12-13,16,23H,10-11H2,1-3H3,(H,29,34)/t23-/m0/s1
InChIKeyDQXYUJDMERZGBZ-QHCPKHFHSA-N
XLogP4.86
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate?
The IUPAC name of [2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate (CID 71133937) is [2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate?
The canonical SMILES for [2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate is Cc1cc(-n2c(C)c(OC(=O)N[C@H](c3cccc(F)c3)C3CC3)c3cccc(F)c3c2=O)n(C)n1.
What is the InChIKey of [2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate?
The InChIKey is DQXYUJDMERZGBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c1-14-12-21(31(3)30-14)32-15(2)24(19-8-5-9-20(28)22(19)25(32)33)35-26(34)29-23(16-10-11-16)17-6-4-7-18(27)13-17/h4-9,12-13,16,23H,10-11H2,1-3H3,(H,29,34)/t23-/m0/s1.
What are the key properties of [2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate?
[2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate has a molecular weight of 478.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylpyrazol-3-yl)-8-fluoro-3-methyl-1-oxoisoquinolin-4-yl] N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 71133937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).