(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H24FN3O3S — CID 155521954

IUPAC(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(C)C)s1
InChIInChI=1S/C26H24FN3O3S/c1-15(2)14-30-24(21-10-11-22(33-3)34-21)23(18-6-4-5-7-19(18)26(30)32)25(31)29-17-8-9-20(27)16(12-17)13-28/h4-12,15,23-24H,14H2,1-3H3,(H,29,31)/t23-,24+/m0/s1
InChIKeyMUQILTNDZREPOA-BJKOFHAPSA-N
MW477.56 g/mol
LogP5.34
Rot. Bonds6

About (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155521954) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155521954
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(C)C)s1
InChIInChI=1S/C26H24FN3O3S/c1-15(2)14-30-24(21-10-11-22(33-3)34-21)23(18-6-4-5-7-19(18)26(30)32)25(31)29-17-8-9-20(27)16(12-17)13-28/h4-12,15,23-24H,14H2,1-3H3,(H,29,31)/t23-,24+/m0/s1
InChIKeyMUQILTNDZREPOA-BJKOFHAPSA-N
XLogP5.34
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 155521954) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(C)C)s1.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MUQILTNDZREPOA-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-15(2)14-30-24(21-10-11-22(33-3)34-21)23(18-6-4-5-7-19(18)26(30)32)25(31)29-17-8-9-20(27)16(12-17)13-28/h4-12,15,23-24H,14H2,1-3H3,(H,29,31)/t23-,24+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155521954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).