(3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H23FN4O2 — CID 71276322

IUPAC(3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccnc1
InChIInChI=1S/C26H23FN4O2/c1-2-3-13-31-24(17-7-6-12-29-16-17)23(20-8-4-5-9-21(20)26(31)33)25(32)30-19-10-11-22(27)18(14-19)15-28/h4-12,14,16,23-24H,2-3,13H2,1H3,(H,30,32)/t23-,24+/m0/s1
InChIKeyYQYMNJMKTNOYQY-BJKOFHAPSA-N
MW442.49 g/mol
LogP4.81
Rot. Bonds6

About (3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71276322) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is (3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID71276322
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name(3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccnc1
InChIInChI=1S/C26H23FN4O2/c1-2-3-13-31-24(17-7-6-12-29-16-17)23(20-8-4-5-9-21(20)26(31)33)25(32)30-19-10-11-22(27)18(14-19)15-28/h4-12,14,16,23-24H,2-3,13H2,1H3,(H,30,32)/t23-,24+/m0/s1
InChIKeyYQYMNJMKTNOYQY-BJKOFHAPSA-N
XLogP4.81
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 71276322) is (3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is CCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccnc1.
What is the InChIKey of (3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is YQYMNJMKTNOYQY-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-2-3-13-31-24(17-7-6-12-29-16-17)23(20-8-4-5-9-21(20)26(31)33)25(32)30-19-10-11-22(27)18(14-19)15-28/h4-12,14,16,23-24H,2-3,13H2,1H3,(H,30,32)/t23-,24+/m0/s1.
What are the key properties of (3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71276322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).