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

C28H27FN4O2 — CID 155519182

IUPAC(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCC(CC)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccnc1
InChIInChI=1S/C28H27FN4O2/c1-3-18(4-2)17-33-26(19-8-7-13-31-16-19)25(22-9-5-6-10-23(22)28(33)35)27(34)32-21-11-12-24(29)20(14-21)15-30/h5-14,16,18,25-26H,3-4,17H2,1-2H3,(H,32,34)/t25-,26+/m0/s1
InChIKeyIUIACFZUMMFALW-IZZNHLLZSA-N
MW470.55 g/mol
LogP5.45
Rot. Bonds7

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

(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155519182) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155519182
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCC(CC)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccnc1
InChIInChI=1S/C28H27FN4O2/c1-3-18(4-2)17-33-26(19-8-7-13-31-16-19)25(22-9-5-6-10-23(22)28(33)35)27(34)32-21-11-12-24(29)20(14-21)15-30/h5-14,16,18,25-26H,3-4,17H2,1-2H3,(H,32,34)/t25-,26+/m0/s1
InChIKeyIUIACFZUMMFALW-IZZNHLLZSA-N
XLogP5.45
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 155519182) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is CCC(CC)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccnc1.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is IUIACFZUMMFALW-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-3-18(4-2)17-33-26(19-8-7-13-31-16-19)25(22-9-5-6-10-23(22)28(33)35)27(34)32-21-11-12-24(29)20(14-21)15-30/h5-14,16,18,25-26H,3-4,17H2,1-2H3,(H,32,34)/t25-,26+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155519182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).