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

C20H21F3N4O2 — CID 164526200

IUPAC2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(CCC(N)=O)Cc2cc(C(=O)Nc3cncc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C20H21F3N4O2/c1-12-10-27(5-4-18(24)28)11-14-6-13(2-3-17(12)14)19(29)26-16-7-15(8-25-9-16)20(21,22)23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,24,28)(H,26,29)
InChIKeyHKWDYSMKIPNGBF-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.15
Rot. Bonds5

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

2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 164526200) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID164526200
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(CCC(N)=O)Cc2cc(C(=O)Nc3cncc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C20H21F3N4O2/c1-12-10-27(5-4-18(24)28)11-14-6-13(2-3-17(12)14)19(29)26-16-7-15(8-25-9-16)20(21,22)23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,24,28)(H,26,29)
InChIKeyHKWDYSMKIPNGBF-UHFFFAOYSA-N
XLogP3.15
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
tert-butyl 7-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]carbamoyl]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164526213
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
tert-butyl 3-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 171744116
N-[5-(1,1-difluoropropyl)-3-pyridinyl]-4-methyl-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 164526138
(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
(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
(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
N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364449
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
4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174184894
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 164526200) is 2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC1CN(CCC(N)=O)Cc2cc(C(=O)Nc3cncc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is HKWDYSMKIPNGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-12-10-27(5-4-18(24)28)11-14-6-13(2-3-17(12)14)19(29)26-16-7-15(8-25-9-16)20(21,22)23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,24,28)(H,26,29).
What are the key properties of 2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 406.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 164526200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).