(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide

C23H26FN3O2 — CID 110876108

IUPAC(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCCc1ccccc1NC(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H26FN3O2/c1-2-16-7-5-6-10-20(16)25-23(29)27-15-19(24)13-21(27)22(28)26-12-11-17-8-3-4-9-18(17)14-26/h3-10,19,21H,2,11-15H2,1H3,(H,25,29)/t19-,21-/m0/s1
InChIKeyGKSPFHCVBMXCEC-FPOVZHCZSA-N
MW395.48 g/mol
LogP3.78
Rot. Bonds3

About (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide

(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide (PubChem CID 110876108) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
PubChem CID110876108
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCCc1ccccc1NC(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H26FN3O2/c1-2-16-7-5-6-10-20(16)25-23(29)27-15-19(24)13-21(27)22(28)26-12-11-17-8-3-4-9-18(17)14-26/h3-10,19,21H,2,11-15H2,1H3,(H,25,29)/t19-,21-/m0/s1
InChIKeyGKSPFHCVBMXCEC-FPOVZHCZSA-N
XLogP3.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-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

1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4-(p-fluorophenyl)butyl)-1-phenyl-
CID 120580
8-(7-Fluoro-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 18782352
N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
Acetamide, 2-(ethylamino)-N-(4-(1,2,3,4-tetrahydro-3-oxo-1-isoquinolinyl)phenyl)-
CID 3041426
formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 25199554
8-(8-Fluoro-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 44438983
8-(5-Fluoro-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 44438988
N-[(1-benzyl-3,4-dihydro-2H-quinolin-2-yl)methyl]propanamide
CID 122188235
N-(2,4-difluorophenyl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)acetamide
CID 935039
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-naphthalen-1-ylacetamide
CID 2106714
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2474036

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide (CID 110876108) is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide is CCc1ccccc1NC(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The InChIKey is GKSPFHCVBMXCEC-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-2-16-7-5-6-10-20(16)25-23(29)27-15-19(24)13-21(27)22(28)26-12-11-17-8-3-4-9-18(17)14-26/h3-10,19,21H,2,11-15H2,1H3,(H,25,29)/t19-,21-/m0/s1.
What are the key properties of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 110876108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).