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

C24H21FN4O2S — CID 71276303

IUPAC(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cnsc1
InChIInChI=1S/C24H21FN4O2S/c1-14(2)12-29-22(16-11-27-32-13-16)21(18-5-3-4-6-19(18)24(29)31)23(30)28-17-7-8-20(25)15(9-17)10-26/h3-9,11,13-14,21-22H,12H2,1-2H3,(H,28,30)/t21-,22+/m0/s1
InChIKeySFUWBVVLCRMYSF-FCHUYYIVSA-N
MW448.52 g/mol
LogP4.73
Rot. Bonds5

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

(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71276303) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID71276303
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cnsc1
InChIInChI=1S/C24H21FN4O2S/c1-14(2)12-29-22(16-11-27-32-13-16)21(18-5-3-4-6-19(18)24(29)31)23(30)28-17-7-8-20(25)15(9-17)10-26/h3-9,11,13-14,21-22H,12H2,1-2H3,(H,28,30)/t21-,22+/m0/s1
InChIKeySFUWBVVLCRMYSF-FCHUYYIVSA-N
XLogP4.73
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 71276322
(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 89508562
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 90348154
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 122488859
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 122488861
(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(4-cyanothiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 155511827
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 155514635
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 155519182
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 155532696
(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-cyano-3-pyridinyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 155533673
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 155533721
(3S,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 155547764

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide (CID 71276303) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cnsc1.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SFUWBVVLCRMYSF-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-14(2)12-29-22(16-11-27-32-13-16)21(18-5-3-4-6-19(18)24(29)31)23(30)28-17-7-8-20(25)15(9-17)10-26/h3-9,11,13-14,21-22H,12H2,1-2H3,(H,28,30)/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 4.73, 5 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)-2-(2-methylpropyl)-1-oxo-3-(1,2-thiazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71276303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).