N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide

C23H29F3N4O2 — CID 149078340

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCCNCC(F)(F)F)c1
InChIInChI=1S/C23H29F3N4O2/c24-23(25,26)16-27-9-3-6-20-12-18(7-10-28-20)22(32)29-13-21(31)15-30-11-8-17-4-1-2-5-19(17)14-30/h1-2,4-5,7,10,12,21,27,31H,3,6,8-9,11,13-16H2,(H,29,32)/t21-/m0/s1
InChIKeyQPQBCPMQAFMMRD-NRFANRHFSA-N
MW450.51 g/mol
LogP2.32
Rot. Bonds10

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide (PubChem CID 149078340) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide
PubChem CID149078340
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCCNCC(F)(F)F)c1
InChIInChI=1S/C23H29F3N4O2/c24-23(25,26)16-27-9-3-6-20-12-18(7-10-28-20)22(32)29-13-21(31)15-30-11-8-17-4-1-2-5-19(17)14-30/h1-2,4-5,7,10,12,21,27,31H,3,6,8-9,11,13-16H2,(H,29,32)/t21-/m0/s1
InChIKeyQPQBCPMQAFMMRD-NRFANRHFSA-N
XLogP2.32
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
CID 139296989
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-4-carboxamide
CID 153036194
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide
CID 152996960
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide
CID 123265124
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide
CID 123423278
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934801
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide
CID 118553946
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyridin-3-ylmethylamino)pyridine-4-carboxamide
CID 123956111
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
CID 123405582

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide (CID 149078340) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCCNCC(F)(F)F)c1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide?
The InChIKey is QPQBCPMQAFMMRD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c24-23(25,26)16-27-9-3-6-20-12-18(7-10-28-20)22(32)29-13-21(31)15-30-11-8-17-4-1-2-5-19(17)14-30/h1-2,4-5,7,10,12,21,27,31H,3,6,8-9,11,13-16H2,(H,29,32)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 149078340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).