N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C23H17F4N5O2 — CID 71529742

IUPACN-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCn1cc(C2C(C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(F)(F)F)cn1
InChIInChI=1S/C23H17F4N5O2/c1-31-11-14(10-29-31)20-19(21(33)30-15-6-7-18(24)13(8-15)9-28)16-4-2-3-5-17(16)22(34)32(20)12-23(25,26)27/h2-8,10-11,19-20H,12H2,1H3,(H,30,33)
InChIKeyWIRJSBWWORVKOE-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.91
Rot. Bonds4

About N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71529742) has the molecular formula C23H17F4N5O2 and a molecular weight of 471.41 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID71529742
Molecular FormulaC23H17F4N5O2
Molecular Weight471.41 g/mol
Exact Mass471.13
IUPAC NameN-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCn1cc(C2C(C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(F)(F)F)cn1
InChIInChI=1S/C23H17F4N5O2/c1-31-11-14(10-29-31)20-19(21(33)30-15-6-7-18(24)13(8-15)9-28)16-4-2-3-5-17(16)22(34)32(20)12-23(25,26)27/h2-8,10-11,19-20H,12H2,1H3,(H,30,33)
InChIKeyWIRJSBWWORVKOE-UHFFFAOYSA-N
XLogP3.91
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 71529742) is N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is Cn1cc(C2C(C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(F)(F)F)cn1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WIRJSBWWORVKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O2/c1-31-11-14(10-29-31)20-19(21(33)30-15-6-7-18(24)13(8-15)9-28)16-4-2-3-5-17(16)22(34)32(20)12-23(25,26)27/h2-8,10-11,19-20H,12H2,1H3,(H,30,33).
What are the key properties of N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 471.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71529742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).