(4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C21H23F3N4O3 — CID 164526248

IUPAC(4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESC[C@H]1CN(C[C@H](O)C(N)=O)Cc2cc(C(=O)Nc3cncc(CC(F)(F)F)c3)ccc21
InChIInChI=1S/C21H23F3N4O3/c1-12-9-28(11-18(29)19(25)30)10-15-5-14(2-3-17(12)15)20(31)27-16-4-13(7-26-8-16)6-21(22,23)24/h2-5,7-8,12,18,29H,6,9-11H2,1H3,(H2,25,30)(H,27,31)/t12-,18-/m0/s1
InChIKeyLBZSJBGRUOSWGJ-SGTLLEGYSA-N
MW436.43 g/mol
LogP2.20
Rot. Bonds6

About (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

(4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 164526248) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID164526248
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name(4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESC[C@H]1CN(C[C@H](O)C(N)=O)Cc2cc(C(=O)Nc3cncc(CC(F)(F)F)c3)ccc21
InChIInChI=1S/C21H23F3N4O3/c1-12-9-28(11-18(29)19(25)30)10-15-5-14(2-3-17(12)15)20(31)27-16-4-13(7-26-8-16)6-21(22,23)24/h2-5,7-8,12,18,29H,6,9-11H2,1H3,(H2,25,30)(H,27,31)/t12-,18-/m0/s1
InChIKeyLBZSJBGRUOSWGJ-SGTLLEGYSA-N
XLogP2.20
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Related Compounds

2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164526200
N-[(4R)-4-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 164526190
tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164526213
4-methyl-N-[5-(2-methylpropyl)-3-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 164526127
(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 162434941
(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 162434774
N-[5-(2-fluoropropan-2-yl)-3-pyridinyl]-4-methyl-2-(1-methyl-2-oxopiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164526243
4-methyl-N-[3-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 145068677
(4R)-2-(2-amino-2-oxoethyl)-4-methyl-N-[4-[(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 162434951
N-[5-(1,1-difluoropropyl)-3-pyridinyl]-4-methyl-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 164526138
2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 162434964
4-methyl-N-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364487

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 164526248) is (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is C[C@H]1CN(C[C@H](O)C(N)=O)Cc2cc(C(=O)Nc3cncc(CC(F)(F)F)c3)ccc21.
What is the InChIKey of (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is LBZSJBGRUOSWGJ-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-12-9-28(11-18(29)19(25)30)10-15-5-14(2-3-17(12)15)20(31)27-16-4-13(7-26-8-16)6-21(22,23)24/h2-5,7-8,12,18,29H,6,9-11H2,1H3,(H2,25,30)(H,27,31)/t12-,18-/m0/s1.
What are the key properties of (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
(4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 436.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2S)-3-amino-2-hydroxy-3-oxopropyl]-4-methyl-N-[5-(2,2,2-trifluoroethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 164526248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).